Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6736. 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 01-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ogd13\Comp\OGD Chair TS HF321G OptFreq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.59244 -1.15275 -1.86213 C 0.66209 -1.38764 -1.31528 C 1.85833 -0.99472 -1.90163 H 0.71037 -1.89622 -0.36869 H -1.48774 -1.46571 -1.36195 H -0.70179 -0.64937 -2.80452 H 2.80281 -1.19992 -1.4374 H 1.87141 -0.48417 -2.84641 C -0.5944 0.71556 -0.70048 C 0.5819 1.11965 -1.3178 C 1.85079 0.90822 -0.79766 H 0.50518 1.61803 -2.26793 H -1.55124 0.8917 -1.15116 H -0.579 0.21358 0.24885 H 2.72946 1.23985 -1.31499 H 1.98834 0.41659 0.14723 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3889 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0756 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0722 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.074 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.0722 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.074 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3876 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0756 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 121.4197 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 86.3601 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 117.4591 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 90.0466 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 93.7381 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.3344 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 117.8473 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 117.8133 calculate D2E/DX2 analytically ! ! A10 A(2,3,7) 121.449 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 121.0869 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 91.7135 calculate D2E/DX2 analytically ! ! A13 A(7,3,8) 117.4591 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 87.2081 calculate D2E/DX2 analytically ! ! A15 A(8,3,11) 91.7353 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 90.6667 calculate D2E/DX2 analytically ! ! A17 A(1,9,13) 85.3174 calculate D2E/DX2 analytically ! ! A18 A(1,9,14) 94.0022 calculate D2E/DX2 analytically ! ! A19 A(10,9,13) 121.4197 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 121.1212 calculate D2E/DX2 analytically ! ! A21 A(13,9,14) 117.4591 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 124.3118 calculate D2E/DX2 analytically ! ! A23 A(9,10,12) 117.8473 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 117.8359 calculate D2E/DX2 analytically ! ! A25 A(3,11,10) 86.952 calculate D2E/DX2 analytically ! ! A26 A(3,11,15) 91.2953 calculate D2E/DX2 analytically ! ! A27 A(3,11,16) 92.5846 calculate D2E/DX2 analytically ! ! A28 A(10,11,15) 121.4264 calculate D2E/DX2 analytically ! ! A29 A(10,11,16) 121.1095 calculate D2E/DX2 analytically ! ! A30 A(15,11,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -179.1657 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 0.8343 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) -91.338 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,4) 87.8277 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 57.2172 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,13) 178.6925 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,14) -64.0456 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 178.7042 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,13) -59.8205 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,14) 57.4414 calculate D2E/DX2 analytically ! ! D13 D(6,1,9,10) -63.7698 calculate D2E/DX2 analytically ! ! D14 D(6,1,9,13) 57.7055 calculate D2E/DX2 analytically ! ! D15 D(6,1,9,14) 174.9675 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) 179.9508 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -0.886 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) 92.1759 calculate D2E/DX2 analytically ! ! D19 D(4,2,3,7) 0.7848 calculate D2E/DX2 analytically ! ! D20 D(4,2,3,8) 179.9481 calculate D2E/DX2 analytically ! ! D21 D(4,2,3,11) -86.9901 calculate D2E/DX2 analytically ! ! D22 D(2,3,11,10) -54.1444 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,15) -175.5484 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,16) 66.8886 calculate D2E/DX2 analytically ! ! D25 D(7,3,11,10) -175.5527 calculate D2E/DX2 analytically ! ! D26 D(7,3,11,15) 63.0432 calculate D2E/DX2 analytically ! ! D27 D(7,3,11,16) -54.5198 calculate D2E/DX2 analytically ! ! D28 D(8,3,11,10) 67.0345 calculate D2E/DX2 analytically ! ! D29 D(8,3,11,15) -54.3696 calculate D2E/DX2 analytically ! ! D30 D(8,3,11,16) -171.9326 calculate D2E/DX2 analytically ! ! D31 D(1,9,10,11) -94.2467 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,12) 84.9192 calculate D2E/DX2 analytically ! ! D33 D(13,9,10,11) -179.1659 calculate D2E/DX2 analytically ! ! D34 D(13,9,10,12) 0.0 calculate D2E/DX2 analytically ! ! D35 D(14,9,10,11) 0.8341 calculate D2E/DX2 analytically ! ! D36 D(14,9,10,12) 180.0 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,3) 90.295 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,15) 179.9508 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,16) -0.8859 calculate D2E/DX2 analytically ! ! D40 D(12,10,11,3) -88.871 calculate D2E/DX2 analytically ! ! D41 D(12,10,11,15) 0.7848 calculate D2E/DX2 analytically ! ! D42 D(12,10,11,16) 179.948 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592444 -1.152746 -1.862130 2 6 0 0.662087 -1.387640 -1.315281 3 6 0 1.858328 -0.994724 -1.901627 4 1 0 0.710372 -1.896219 -0.368695 5 1 0 -1.487735 -1.465706 -1.361952 6 1 0 -0.701795 -0.649366 -2.804516 7 1 0 2.802813 -1.199919 -1.437396 8 1 0 1.871413 -0.484173 -2.846405 9 6 0 -0.594404 0.715560 -0.700480 10 6 0 0.581901 1.119648 -1.317801 11 6 0 1.850788 0.908221 -0.797660 12 1 0 0.505182 1.618033 -2.267926 13 1 0 -1.551237 0.891703 -1.151161 14 1 0 -0.579004 0.213583 0.248847 15 1 0 2.729457 1.239847 -1.314993 16 1 0 1.988339 0.416591 0.147231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388549 0.000000 3 C 2.456179 1.388948 0.000000 4 H 2.116704 1.075644 2.116690 0.000000 5 H 1.072226 2.151745 3.421872 2.450220 0.000000 6 H 1.073983 2.150126 2.736551 3.079300 1.834422 7 H 3.422046 2.152408 1.072226 2.450564 4.299435 8 H 2.736125 2.150131 1.073983 3.079113 3.801432 9 C 2.200000 2.525906 3.222378 2.938352 2.448164 10 C 2.615178 2.508572 2.537851 3.164296 3.312009 11 C 3.368986 2.636649 2.200000 3.057686 4.135177 12 H 3.007768 3.156933 2.965077 3.999894 3.781793 13 H 2.367389 3.181374 3.968241 3.674185 2.367666 14 H 2.514609 2.559437 3.467727 2.548552 2.498095 15 H 4.130240 3.343308 2.469071 3.847999 5.010681 16 H 3.627781 2.674535 2.491292 2.692299 4.231285 6 7 8 9 10 6 H 0.000000 7 H 3.801895 0.000000 8 H 2.578845 1.834422 0.000000 9 C 2.510284 3.969029 3.482041 0.000000 10 C 2.643409 3.213588 2.563536 1.388549 0.000000 11 C 3.601281 2.399973 2.477205 2.454695 1.387559 12 H 2.624085 3.729577 2.573033 2.116704 1.075644 13 H 2.414545 4.838860 4.059732 1.072226 2.151745 14 H 3.175341 4.034612 4.008989 1.073983 2.150126 15 H 4.190619 2.443935 2.460428 3.420607 2.150918 16 H 4.133509 2.405726 3.128403 2.734696 2.149111 11 12 13 14 15 11 C 0.000000 12 H 2.115696 0.000000 13 H 3.420381 2.450220 0.000000 14 H 2.735249 3.079300 1.834422 0.000000 15 H 1.072226 2.449184 4.297951 3.800622 0.000000 16 H 1.073983 3.078344 3.800020 2.577361 1.834422 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 1.599033 0.453506 -0.259703 2 6 0 0.536333 1.066822 0.390359 3 6 0 -0.640425 1.461929 -0.232783 4 1 0 0.624818 1.235644 1.448980 5 1 0 2.481904 0.155525 0.270781 6 1 0 1.566583 0.259666 -1.315551 7 1 0 -1.433145 1.931911 0.315286 8 1 0 -0.784384 1.319197 -1.287460 9 6 0 0.637206 -1.454001 0.265945 10 6 0 -0.523711 -1.068295 -0.390996 11 6 0 -1.606953 -0.460134 0.227104 12 1 0 -0.582026 -1.240639 -1.451141 13 1 0 1.452573 -1.909347 -0.260841 14 1 0 0.751575 -1.306664 1.323608 15 1 0 -2.481733 -0.180376 -0.326215 16 1 0 -1.605061 -0.263877 1.283002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4782160 4.1234378 2.5345898 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3012513133 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4724673. 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(RHF) = -231.564629491 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4701022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-02 8.22D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-03 1.82D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-07 8.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-09 6.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-11 5.40D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-14 3.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 298 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17549 -11.17320 -11.16808 -11.16600 -11.15331 Alpha occ. eigenvalues -- -11.15279 -1.10203 -1.02481 -0.95378 -0.87123 Alpha occ. eigenvalues -- -0.76120 -0.75881 -0.65232 -0.63731 -0.61540 Alpha occ. eigenvalues -- -0.58231 -0.54300 -0.51598 -0.50296 -0.49803 Alpha occ. eigenvalues -- -0.49157 -0.28672 -0.27673 Alpha virt. eigenvalues -- 0.13539 0.19682 0.26729 0.27193 0.27757 Alpha virt. eigenvalues -- 0.29622 0.33095 0.33584 0.36953 0.37464 Alpha virt. eigenvalues -- 0.38394 0.38566 0.43009 0.52766 0.55636 Alpha virt. eigenvalues -- 0.57406 0.61511 0.88627 0.89319 0.91108 Alpha virt. eigenvalues -- 0.95195 0.95624 1.00560 1.04749 1.05495 Alpha virt. eigenvalues -- 1.06236 1.09071 1.12825 1.13582 1.18502 Alpha virt. eigenvalues -- 1.22263 1.29443 1.30292 1.32750 1.34960 Alpha virt. eigenvalues -- 1.35421 1.37649 1.41880 1.42213 1.42819 Alpha virt. eigenvalues -- 1.48471 1.55999 1.59690 1.64539 1.73402 Alpha virt. eigenvalues -- 1.81530 1.83479 2.13509 2.21522 2.25725 Alpha virt. eigenvalues -- 2.73620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347760 0.463940 -0.094324 -0.039280 0.391266 0.397145 2 C 0.463940 5.369200 0.468050 0.405118 -0.046039 -0.050223 3 C -0.094324 0.468050 5.370129 -0.038140 0.002397 0.001791 4 H -0.039280 0.405118 -0.038140 0.453681 -0.001307 0.001846 5 H 0.391266 -0.046039 0.002397 -0.001307 0.452001 -0.020545 6 H 0.397145 -0.050223 0.001791 0.001846 -0.020545 0.458426 7 H 0.002399 -0.045964 0.393360 -0.001352 -0.000045 0.000008 8 H 0.001769 -0.051455 0.399935 0.001868 0.000010 0.001403 9 C 0.043567 -0.075119 -0.021152 0.000411 -0.006571 -0.011121 10 C -0.059008 -0.128755 -0.072667 0.001022 0.000882 -0.002330 11 C -0.012603 -0.055885 0.044967 0.000547 0.000041 0.000332 12 H 0.000448 0.001045 0.000492 0.000008 0.000005 0.000698 13 H -0.008389 0.000413 0.000150 0.000009 -0.001194 -0.000560 14 H -0.011574 -0.003506 0.000585 0.000631 -0.000238 0.000684 15 H 0.000042 0.000862 -0.006350 0.000001 0.000000 -0.000001 16 H 0.000329 -0.002188 -0.011391 0.000596 0.000000 0.000007 7 8 9 10 11 12 1 C 0.002399 0.001769 0.043567 -0.059008 -0.012603 0.000448 2 C -0.045964 -0.051455 -0.075119 -0.128755 -0.055885 0.001045 3 C 0.393360 0.399935 -0.021152 -0.072667 0.044967 0.000492 4 H -0.001352 0.001868 0.000411 0.001022 0.000547 0.000008 5 H -0.000045 0.000010 -0.006571 0.000882 0.000041 0.000005 6 H 0.000008 0.001403 -0.011121 -0.002330 0.000332 0.000698 7 H 0.454226 -0.020409 0.000147 0.000535 -0.007635 0.000005 8 H -0.020409 0.464037 0.000596 -0.003898 -0.012705 0.000605 9 C 0.000147 0.000596 5.372279 0.469058 -0.094621 -0.038425 10 C 0.000535 -0.003898 0.469058 5.370663 0.463001 0.405102 11 C -0.007635 -0.012705 -0.094621 0.463001 5.344076 -0.039071 12 H 0.000005 0.000605 -0.038425 0.405102 -0.039071 0.453811 13 H 0.000000 -0.000005 0.392964 -0.046074 0.002412 -0.001333 14 H -0.000004 0.000007 0.399163 -0.050994 0.001698 0.001862 15 H -0.000932 -0.000354 0.002406 -0.046252 0.391981 -0.001335 16 H -0.000642 0.000748 0.001816 -0.050746 0.397814 0.001858 13 14 15 16 1 C -0.008389 -0.011574 0.000042 0.000329 2 C 0.000413 -0.003506 0.000862 -0.002188 3 C 0.000150 0.000585 -0.006350 -0.011391 4 H 0.000009 0.000631 0.000001 0.000596 5 H -0.001194 -0.000238 0.000000 0.000000 6 H -0.000560 0.000684 -0.000001 0.000007 7 H 0.000000 -0.000004 -0.000932 -0.000642 8 H -0.000005 0.000007 -0.000354 0.000748 9 C 0.392964 0.399163 0.002406 0.001816 10 C -0.046074 -0.050994 -0.046252 -0.050746 11 C 0.002412 0.001698 0.391981 0.397814 12 H -0.001333 0.001862 -0.001335 0.001858 13 H 0.454219 -0.020347 -0.000045 0.000007 14 H -0.020347 0.462177 0.000010 0.001413 15 H -0.000045 0.000010 0.452786 -0.020505 16 H 0.000007 0.001413 -0.020505 0.459156 Mulliken charges: 1 1 C -0.423489 2 C -0.249496 3 C -0.437832 4 H 0.214341 5 H 0.229337 6 H 0.222439 7 H 0.226301 8 H 0.217848 9 C -0.435399 10 C -0.249540 11 C -0.424349 12 H 0.214224 13 H 0.227772 14 H 0.218431 15 H 0.227684 16 H 0.221727 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028288 2 C -0.035154 3 C 0.006317 9 C 0.010803 10 C -0.035316 11 C 0.025062 APT charges: 1 1 C -0.832783 2 C -0.489170 3 C -0.855503 4 H 0.446894 5 H 0.510788 6 H 0.364565 7 H 0.496594 8 H 0.357020 9 C -0.844614 10 C -0.485693 11 C -0.843526 12 H 0.445105 13 H 0.490838 14 H 0.360993 15 H 0.513566 16 H 0.364927 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042570 2 C -0.042276 3 C -0.001888 9 C 0.007216 10 C -0.040588 11 C 0.034966 Electronic spatial extent (au): = 562.7797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0559 Y= -0.0298 Z= 0.0017 Tot= 0.0634 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7170 YY= -45.7926 ZZ= -35.9383 XY= -4.4499 XZ= 0.3862 YZ= 1.1741 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7657 YY= -6.3100 ZZ= 3.5443 XY= -4.4499 XZ= 0.3862 YZ= 1.1741 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1787 YYY= 0.0638 ZZZ= 0.0171 XYY= 0.0119 XXY= -0.1224 XXZ= -0.0505 XZZ= -0.0249 YZZ= -0.0235 YYZ= 0.1378 XYZ= -0.0229 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.0849 YYYY= -369.8285 ZZZZ= -91.6618 XXXY= -18.3860 XXXZ= 4.9375 YYYX= -19.0409 YYYZ= 6.6626 ZZZX= 0.7011 ZZZY= 2.3354 XXYY= -117.5622 XXZZ= -71.5538 YYZZ= -70.7348 XXYZ= 2.8692 YYXZ= -0.8243 ZZXY= -2.1496 N-N= 2.323012513133D+02 E-N=-1.002818265463D+03 KE= 2.312126256382D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.461 -5.490 64.596 -1.848 -3.097 50.334 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 0.023523774 0.022505979 0.032015692 2 6 0.006871034 -0.072171783 -0.042910398 3 6 -0.018240716 0.016859943 0.029106547 4 1 -0.000240267 0.000394520 -0.000022433 5 1 0.000962753 -0.009343999 -0.005143170 6 1 -0.000120277 -0.010064290 -0.003077947 7 1 0.000005290 -0.010793019 -0.005948760 8 1 0.001692979 -0.011688643 -0.003628893 9 6 0.017807754 -0.014900071 -0.031997092 10 6 -0.006568074 0.073180882 0.042849922 11 6 -0.022675577 -0.024917970 -0.028610628 12 1 0.000060567 -0.000455659 -0.000030632 13 1 -0.000261812 0.012373593 0.006591237 14 1 -0.001745762 0.010141559 0.002851733 15 1 -0.000938727 0.008040135 0.004556252 16 1 -0.000132941 0.010838824 0.003398568 ------------------------------------------------------------------- Cartesian Forces: Max 0.073180882 RMS 0.021628516 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031887445 RMS 0.010192609 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07143 0.00679 0.01040 0.01539 0.01578 Eigenvalues --- 0.01694 0.02405 0.03446 0.03765 0.03917 Eigenvalues --- 0.04191 0.04349 0.05589 0.05835 0.05949 Eigenvalues --- 0.06215 0.06429 0.06510 0.06898 0.07077 Eigenvalues --- 0.07235 0.07716 0.12658 0.13982 0.14730 Eigenvalues --- 0.15160 0.16351 0.17908 0.34317 0.39001 Eigenvalues --- 0.39012 0.39621 0.39732 0.39815 0.39864 Eigenvalues --- 0.40298 0.40336 0.40506 0.40521 0.45416 Eigenvalues --- 0.48326 0.53554 Eigenvectors required to have negative eigenvalues: R4 R9 D33 D16 D34 1 -0.54297 0.53793 -0.17554 -0.16988 -0.16018 D19 R10 R5 R1 R13 1 -0.15745 0.14987 -0.14953 0.14704 -0.14535 RFO step: Lambda0=1.387232693D-07 Lambda=-5.07856306D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07631558 RMS(Int)= 0.00383836 Iteration 2 RMS(Cart)= 0.00298833 RMS(Int)= 0.00288337 Iteration 3 RMS(Cart)= 0.00000644 RMS(Int)= 0.00288337 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00288337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62398 -0.01748 0.00000 -0.02398 -0.02410 2.59987 R2 2.02621 -0.00048 0.00000 0.00077 0.00077 2.02698 R3 2.02953 -0.00200 0.00000 -0.00523 -0.00523 2.02430 R4 4.15740 0.03189 0.00000 0.02578 0.02595 4.18335 R5 2.62473 -0.01995 0.00000 -0.02583 -0.02581 2.59892 R6 2.03267 -0.00022 0.00000 -0.00078 -0.00078 2.03189 R7 2.02621 -0.00051 0.00000 0.00091 0.00091 2.02712 R8 2.02953 -0.00234 0.00000 -0.00521 -0.00521 2.02432 R9 4.15740 0.03160 0.00000 0.01925 0.01909 4.17648 R10 2.62398 -0.02060 0.00000 -0.02850 -0.02852 2.59546 R11 2.02621 -0.00050 0.00000 0.00096 0.00096 2.02717 R12 2.02953 -0.00224 0.00000 -0.00504 -0.00504 2.02449 R13 2.62211 -0.01667 0.00000 -0.01911 -0.01899 2.60312 R14 2.03267 -0.00019 0.00000 -0.00082 -0.00082 2.03185 R15 2.02621 -0.00048 0.00000 0.00080 0.00080 2.02701 R16 2.02953 -0.00199 0.00000 -0.00531 -0.00531 2.02423 A1 2.11917 -0.00168 0.00000 -0.00572 -0.01439 2.10479 A2 2.11396 0.00193 0.00000 0.00621 0.00136 2.11533 A3 1.50727 0.01696 0.00000 0.10952 0.11162 1.61889 A4 2.05005 -0.00025 0.00000 -0.00049 -0.00317 2.04688 A5 1.57161 0.00607 0.00000 0.07136 0.07064 1.64225 A6 1.63604 -0.00763 0.00000 -0.01647 -0.01681 1.61923 A7 2.17004 -0.00484 0.00000 -0.02949 -0.03598 2.13406 A8 2.05682 0.00209 0.00000 0.01195 0.01233 2.06916 A9 2.05623 0.00259 0.00000 0.01614 0.01658 2.07281 A10 2.11968 -0.00294 0.00000 -0.00909 -0.01671 2.10298 A11 2.11336 0.00314 0.00000 0.00852 0.00396 2.11733 A12 1.60070 0.00429 0.00000 0.05437 0.05691 1.65761 A13 2.05005 -0.00041 0.00000 -0.00185 -0.00634 2.04371 A14 1.52207 0.01478 0.00000 0.11251 0.11186 1.63392 A15 1.60108 -0.00492 0.00000 0.00212 0.00127 1.60236 A16 1.58243 0.00501 0.00000 0.05829 0.06122 1.64365 A17 1.48907 0.01657 0.00000 0.12631 0.12505 1.61412 A18 1.64065 -0.00731 0.00000 -0.01699 -0.01761 1.62304 A19 2.11917 -0.00177 0.00000 -0.00270 -0.01150 2.10767 A20 2.11396 0.00241 0.00000 0.00563 0.00150 2.11546 A21 2.05005 -0.00064 0.00000 -0.00293 -0.00648 2.04357 A22 2.16965 -0.00466 0.00000 -0.03007 -0.03649 2.13316 A23 2.05682 0.00230 0.00000 0.01659 0.01689 2.07372 A24 2.05662 0.00219 0.00000 0.01207 0.01240 2.06902 A25 1.51760 0.01647 0.00000 0.10965 0.11166 1.62926 A26 1.59340 0.00483 0.00000 0.06317 0.06293 1.65633 A27 1.61591 -0.00628 0.00000 -0.00802 -0.00867 1.60723 A28 2.11929 -0.00274 0.00000 -0.01113 -0.01921 2.10008 A29 2.11376 0.00271 0.00000 0.00912 0.00387 2.11763 A30 2.05005 -0.00019 0.00000 -0.00037 -0.00328 2.04677 D1 -3.12703 0.00017 0.00000 -0.00500 -0.00528 -3.13231 D2 0.00000 -0.01353 0.00000 -0.12122 -0.12061 -0.12061 D3 0.01456 0.01906 0.00000 0.19295 0.19236 0.20692 D4 3.14159 0.00536 0.00000 0.07674 0.07703 -3.06456 D5 -1.59415 0.01786 0.00000 0.14655 0.14436 -1.44979 D6 1.53288 0.00415 0.00000 0.03034 0.02903 1.56191 D7 0.99863 0.00474 0.00000 0.03131 0.02419 1.02282 D8 3.11877 0.00191 0.00000 0.01880 0.01755 3.13633 D9 -1.11781 0.00228 0.00000 0.02143 0.01825 -1.09956 D10 3.11898 0.00195 0.00000 0.01612 0.01484 3.13382 D11 -1.04407 -0.00088 0.00000 0.00362 0.00821 -1.03586 D12 1.00254 -0.00051 0.00000 0.00624 0.00890 1.01144 D13 -1.11299 0.00188 0.00000 0.02034 0.01634 -1.09665 D14 1.00715 -0.00094 0.00000 0.00783 0.00970 1.01685 D15 3.05376 -0.00057 0.00000 0.01046 0.01040 3.06415 D16 3.14073 -0.00253 0.00000 0.00007 0.00007 3.14080 D17 -0.01546 -0.01949 0.00000 -0.20089 -0.20054 -0.21600 D18 1.60877 -0.02246 0.00000 -0.16497 -0.16383 1.44494 D19 0.01370 0.01118 0.00000 0.11628 0.11566 0.12936 D20 3.14069 -0.00579 0.00000 -0.08468 -0.08494 3.05574 D21 -1.51826 -0.00875 0.00000 -0.04876 -0.04824 -1.56650 D22 -0.94500 -0.00580 0.00000 -0.03788 -0.03198 -0.97697 D23 -3.06390 -0.00272 0.00000 -0.02300 -0.02214 -3.08604 D24 1.16743 -0.00253 0.00000 -0.02620 -0.02282 1.14461 D25 -3.06397 -0.00277 0.00000 -0.02727 -0.02580 -3.08977 D26 1.10031 0.00031 0.00000 -0.01239 -0.01596 1.08435 D27 -0.95155 0.00051 0.00000 -0.01559 -0.01664 -0.96819 D28 1.16997 -0.00268 0.00000 -0.02633 -0.02379 1.14618 D29 -0.94893 0.00039 0.00000 -0.01145 -0.01396 -0.96288 D30 -3.00079 0.00059 0.00000 -0.01465 -0.01463 -3.01542 D31 -1.64492 0.02446 0.00000 0.17802 0.17658 -1.46834 D32 1.48212 0.01057 0.00000 0.06052 0.05972 1.54184 D33 -3.12704 0.00190 0.00000 -0.00589 -0.00621 -3.13325 D34 0.00000 -0.01200 0.00000 -0.12339 -0.12307 -0.12307 D35 0.01456 0.01912 0.00000 0.19390 0.19352 0.20808 D36 3.14159 0.00522 0.00000 0.07640 0.07667 -3.06493 D37 1.57595 -0.01684 0.00000 -0.14358 -0.14153 1.43441 D38 3.14073 -0.00095 0.00000 -0.00180 -0.00174 3.13899 D39 -0.01546 -0.01931 0.00000 -0.19989 -0.19936 -0.21482 D40 -1.55109 -0.00295 0.00000 -0.02613 -0.02502 -1.57611 D41 0.01370 0.01294 0.00000 0.11566 0.11477 0.12847 D42 3.14069 -0.00542 0.00000 -0.08244 -0.08284 3.05785 Item Value Threshold Converged? Maximum Force 0.031887 0.000450 NO RMS Force 0.010193 0.000300 NO Maximum Displacement 0.292752 0.001800 NO RMS Displacement 0.076336 0.001200 NO Predicted change in Energy=-3.621679D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548172 -1.163788 -1.826912 2 6 0 0.688785 -1.497305 -1.325402 3 6 0 1.856821 -1.029969 -1.881020 4 1 0 0.738152 -2.044290 -0.401014 5 1 0 -1.442467 -1.537020 -1.367052 6 1 0 -0.649705 -0.681391 -2.777956 7 1 0 2.806228 -1.307809 -1.466134 8 1 0 1.864573 -0.548743 -2.838039 9 6 0 -0.594614 0.756828 -0.727054 10 6 0 0.556117 1.232020 -1.307049 11 6 0 1.806930 0.911914 -0.826912 12 1 0 0.484328 1.772951 -2.233500 13 1 0 -1.556716 1.015056 -1.125095 14 1 0 -0.575848 0.274159 0.229187 15 1 0 2.685860 1.298384 -1.305136 16 1 0 1.933788 0.441698 0.127142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375793 0.000000 3 C 2.409321 1.375290 0.000000 4 H 2.112604 1.075231 2.114400 0.000000 5 H 1.072631 2.132029 3.377361 2.438370 0.000000 6 H 1.071215 2.137097 2.684898 3.071399 1.830635 7 H 3.376818 2.130558 1.072706 2.440046 4.256026 8 H 2.687377 2.137830 1.071225 3.073203 3.751934 9 C 2.213732 2.662000 3.245584 3.119106 2.527882 10 C 2.688794 2.732609 2.671679 3.404151 3.415483 11 C 3.294700 2.702421 2.210100 3.172194 4.104584 12 H 3.139396 3.400150 3.140755 4.241905 3.926727 13 H 2.501414 3.375553 4.050406 3.892340 2.566065 14 H 2.509184 2.674721 3.474422 2.738422 2.565030 15 H 4.097988 3.435782 2.537751 3.972968 5.008636 16 H 3.543450 2.723903 2.490872 2.808670 4.188919 6 7 8 9 10 6 H 0.000000 7 H 3.749233 0.000000 8 H 2.518492 1.828939 0.000000 9 C 2.505535 4.046564 3.494048 0.000000 10 C 2.697910 3.396916 2.688328 1.373456 0.000000 11 C 3.518559 2.516817 2.486257 2.408617 1.377510 12 H 2.757945 3.933338 2.767817 2.113292 1.075208 13 H 2.536248 4.954522 4.133384 1.072734 2.131723 14 H 3.156176 4.100631 4.005085 1.071317 2.135150 15 H 4.149061 2.613934 2.536964 3.374755 2.130778 16 H 4.046648 2.521993 3.126989 2.687336 2.139974 11 12 13 14 15 11 C 0.000000 12 H 2.114037 0.000000 13 H 3.378412 2.443118 0.000000 14 H 2.683228 3.071674 1.828964 0.000000 15 H 1.072649 2.435943 4.255836 3.747256 0.000000 16 H 1.071174 3.073402 3.752394 2.517292 1.830558 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 1.302282 -0.968834 -0.273955 2 6 0 1.295505 0.255467 0.353618 3 6 0 0.803782 1.388247 -0.251728 4 1 0 1.575043 0.302903 1.390792 5 1 0 1.684738 -1.836890 0.226789 6 1 0 1.099461 -1.056223 -1.322157 7 1 0 0.811833 2.328488 0.264587 8 1 0 0.586119 1.409301 -1.300395 9 6 0 -0.801469 -1.382548 0.277119 10 6 0 -1.291739 -0.265864 -0.354574 11 6 0 -1.308106 0.972021 0.249500 12 1 0 -1.561394 -0.334370 -1.393163 13 1 0 -0.793052 -2.333956 -0.218371 14 1 0 -0.586473 -1.377182 1.326627 15 1 0 -1.696079 1.824612 -0.273129 16 1 0 -1.121718 1.082388 1.298544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5294618 3.9055086 2.4515341 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6328856666 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ogd13\Comp\OGD Chair TS HF321G OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.894629 0.011284 -0.015420 0.446401 Ang= 53.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724631. 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(RHF) = -231.601191946 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0015 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 0.003429903 0.017960293 0.023510743 2 6 0.000544018 -0.032765198 -0.022695200 3 6 0.000111944 0.018302437 0.021472781 4 1 0.000172448 -0.000093000 -0.000225001 5 1 -0.000668452 -0.004078374 -0.004173097 6 1 -0.000464011 -0.006600282 -0.003114599 7 1 0.000912104 -0.004259768 -0.004393070 8 1 0.000758838 -0.007311279 -0.003420276 9 6 -0.000757272 -0.017021550 -0.022477142 10 6 0.000355822 0.032946694 0.022879257 11 6 -0.003632184 -0.019342454 -0.022580882 12 1 -0.000176842 0.000136928 0.000250647 13 1 -0.000701923 0.005098437 0.004601789 14 1 -0.000955995 0.006449062 0.003012307 15 1 0.000956907 0.003412749 0.004010300 16 1 0.000114695 0.007165305 0.003341443 ------------------------------------------------------------------- Cartesian Forces: Max 0.032946694 RMS 0.012038565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010497667 RMS 0.003853381 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.07126 0.01038 0.01276 0.01539 0.01577 Eigenvalues --- 0.01958 0.02396 0.03432 0.03752 0.03893 Eigenvalues --- 0.04166 0.04355 0.05559 0.05815 0.05932 Eigenvalues --- 0.06201 0.06405 0.06481 0.06861 0.07045 Eigenvalues --- 0.07149 0.07658 0.11961 0.13915 0.14621 Eigenvalues --- 0.14923 0.15763 0.17741 0.34247 0.38997 Eigenvalues --- 0.39013 0.39621 0.39732 0.39813 0.39863 Eigenvalues --- 0.40298 0.40336 0.40505 0.40521 0.45363 Eigenvalues --- 0.48324 0.53639 Eigenvectors required to have negative eigenvalues: R4 R9 D33 D16 D34 1 0.54667 -0.54194 0.17305 0.16704 0.15638 D19 R1 R10 R13 R5 1 0.15422 -0.15148 -0.15003 0.14976 0.14960 RFO step: Lambda0=8.980543513D-07 Lambda=-2.00508322D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.04645518 RMS(Int)= 0.00427609 Iteration 2 RMS(Cart)= 0.00325537 RMS(Int)= 0.00277113 Iteration 3 RMS(Cart)= 0.00000859 RMS(Int)= 0.00277111 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00277111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59987 -0.00025 0.00000 0.00874 0.00881 2.60869 R2 2.02698 0.00019 0.00000 0.00148 0.00148 2.02845 R3 2.02430 -0.00016 0.00000 -0.00012 -0.00012 2.02418 R4 4.18335 0.00691 0.00000 -0.12181 -0.12185 4.06150 R5 2.59892 0.00069 0.00000 0.01128 0.01121 2.61013 R6 2.03189 -0.00014 0.00000 -0.00071 -0.00071 2.03118 R7 2.02712 0.00021 0.00000 0.00163 0.00163 2.02875 R8 2.02432 -0.00022 0.00000 0.00008 0.00008 2.02440 R9 4.17648 0.00625 0.00000 -0.12316 -0.12312 4.05336 R10 2.59546 0.00053 0.00000 0.01232 0.01240 2.60786 R11 2.02717 0.00015 0.00000 0.00143 0.00143 2.02860 R12 2.02449 -0.00023 0.00000 -0.00020 -0.00020 2.02429 R13 2.60312 -0.00026 0.00000 0.00771 0.00763 2.61075 R14 2.03185 -0.00014 0.00000 -0.00069 -0.00069 2.03116 R15 2.02701 0.00023 0.00000 0.00161 0.00161 2.02863 R16 2.02423 -0.00016 0.00000 0.00006 0.00006 2.02428 A1 2.10479 -0.00008 0.00000 -0.00552 -0.01314 2.09164 A2 2.11533 -0.00079 0.00000 -0.01700 -0.02309 2.09223 A3 1.61889 0.00665 0.00000 0.09129 0.09253 1.71142 A4 2.04688 -0.00082 0.00000 -0.01139 -0.01559 2.03129 A5 1.64225 0.00361 0.00000 0.07123 0.07012 1.71237 A6 1.61923 -0.00163 0.00000 0.01228 0.01316 1.63238 A7 2.13406 -0.00083 0.00000 -0.02443 -0.03090 2.10317 A8 2.06916 0.00014 0.00000 0.00663 0.00717 2.07633 A9 2.07281 -0.00003 0.00000 0.00554 0.00608 2.07889 A10 2.10298 -0.00050 0.00000 -0.00731 -0.01400 2.08898 A11 2.11733 -0.00040 0.00000 -0.01792 -0.02393 2.09340 A12 1.65761 0.00306 0.00000 0.06479 0.06627 1.72389 A13 2.04371 -0.00085 0.00000 -0.01176 -0.01707 2.02664 A14 1.63392 0.00598 0.00000 0.08559 0.08446 1.71839 A15 1.60236 -0.00069 0.00000 0.02593 0.02661 1.62896 A16 1.64365 0.00330 0.00000 0.06872 0.07026 1.71391 A17 1.61412 0.00676 0.00000 0.09892 0.09789 1.71201 A18 1.62304 -0.00171 0.00000 0.01035 0.01089 1.63392 A19 2.10767 -0.00014 0.00000 -0.00705 -0.01510 2.09257 A20 2.11546 -0.00065 0.00000 -0.01696 -0.02236 2.09310 A21 2.04357 -0.00083 0.00000 -0.01062 -0.01556 2.02801 A22 2.13316 -0.00069 0.00000 -0.02417 -0.03063 2.10253 A23 2.07372 -0.00012 0.00000 0.00478 0.00540 2.07911 A24 2.06902 0.00009 0.00000 0.00707 0.00757 2.07659 A25 1.62926 0.00662 0.00000 0.09022 0.09136 1.72062 A26 1.65633 0.00306 0.00000 0.06219 0.06099 1.71732 A27 1.60723 -0.00111 0.00000 0.02100 0.02210 1.62933 A28 2.10008 -0.00041 0.00000 -0.00576 -0.01248 2.08760 A29 2.11763 -0.00057 0.00000 -0.01808 -0.02470 2.09294 A30 2.04677 -0.00082 0.00000 -0.01230 -0.01660 2.03018 D1 -3.13231 -0.00011 0.00000 -0.00171 -0.00144 -3.13375 D2 -0.12061 -0.00652 0.00000 -0.11197 -0.11102 -0.23163 D3 0.20692 0.01016 0.00000 0.20419 0.20258 0.40950 D4 -3.06456 0.00375 0.00000 0.09393 0.09300 -2.97157 D5 -1.44979 0.00808 0.00000 0.13562 0.13488 -1.31491 D6 1.56191 0.00168 0.00000 0.02536 0.02530 1.58721 D7 1.02282 -0.00081 0.00000 0.00034 -0.00504 1.01778 D8 3.13633 0.00011 0.00000 0.01077 0.00980 -3.13706 D9 -1.09956 -0.00031 0.00000 0.00892 0.00653 -1.09303 D10 3.13382 0.00022 0.00000 0.01209 0.01080 -3.13857 D11 -1.03586 0.00114 0.00000 0.02252 0.02565 -1.01021 D12 1.01144 0.00072 0.00000 0.02067 0.02237 1.03382 D13 -1.09665 -0.00045 0.00000 0.00850 0.00522 -1.09144 D14 1.01685 0.00047 0.00000 0.01892 0.02006 1.03692 D15 3.06415 0.00005 0.00000 0.01707 0.01679 3.08094 D16 3.14080 -0.00070 0.00000 -0.00526 -0.00550 3.13530 D17 -0.21600 -0.01049 0.00000 -0.21164 -0.20996 -0.42595 D18 1.44494 -0.00947 0.00000 -0.14353 -0.14269 1.30225 D19 0.12936 0.00571 0.00000 0.10515 0.10417 0.23353 D20 3.05574 -0.00408 0.00000 -0.10123 -0.10029 2.95546 D21 -1.56650 -0.00306 0.00000 -0.03312 -0.03302 -1.59952 D22 -0.97697 0.00010 0.00000 -0.00995 -0.00534 -0.98231 D23 -3.08604 -0.00074 0.00000 -0.02371 -0.02259 -3.10864 D24 1.14461 -0.00005 0.00000 -0.01910 -0.01617 1.12844 D25 -3.08977 -0.00062 0.00000 -0.02269 -0.02148 -3.11125 D26 1.08435 -0.00146 0.00000 -0.03645 -0.03874 1.04561 D27 -0.96819 -0.00077 0.00000 -0.03184 -0.03231 -1.00050 D28 1.14618 -0.00011 0.00000 -0.01898 -0.01682 1.12936 D29 -0.96288 -0.00096 0.00000 -0.03274 -0.03408 -0.99696 D30 -3.01542 -0.00026 0.00000 -0.02813 -0.02765 -3.04307 D31 -1.46834 0.01019 0.00000 0.15118 0.15040 -1.31794 D32 1.54184 0.00373 0.00000 0.04128 0.04127 1.58311 D33 -3.13325 0.00030 0.00000 -0.00529 -0.00493 -3.13818 D34 -0.12307 -0.00616 0.00000 -0.11520 -0.11407 -0.23714 D35 0.20808 0.01012 0.00000 0.20343 0.20192 0.40999 D36 -3.06493 0.00366 0.00000 0.09352 0.09278 -2.97215 D37 1.43441 -0.00779 0.00000 -0.13315 -0.13232 1.30209 D38 3.13899 -0.00031 0.00000 -0.00742 -0.00760 3.13139 D39 -0.21482 -0.01050 0.00000 -0.21142 -0.20964 -0.42445 D40 -1.57611 -0.00133 0.00000 -0.02337 -0.02319 -1.59929 D41 0.12847 0.00615 0.00000 0.10236 0.10153 0.23000 D42 3.05785 -0.00404 0.00000 -0.10164 -0.10050 2.95734 Item Value Threshold Converged? Maximum Force 0.010498 0.000450 NO RMS Force 0.003853 0.000300 NO Maximum Displacement 0.199379 0.001800 NO RMS Displacement 0.046922 0.001200 NO Predicted change in Energy=-1.447822D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533412 -1.144676 -1.781847 2 6 0 0.701498 -1.563606 -1.328903 3 6 0 1.860100 -1.018456 -1.846811 4 1 0 0.755106 -2.145297 -0.426641 5 1 0 -1.427147 -1.570346 -1.366811 6 1 0 -0.623506 -0.702239 -2.753186 7 1 0 2.813461 -1.349752 -1.480898 8 1 0 1.855680 -0.584968 -2.826442 9 6 0 -0.599904 0.748881 -0.767303 10 6 0 0.546585 1.299497 -1.302871 11 6 0 1.791175 0.888111 -0.866484 12 1 0 0.476457 1.878458 -2.205743 13 1 0 -1.562248 1.073084 -1.115399 14 1 0 -0.574561 0.304439 0.207026 15 1 0 2.674096 1.318885 -1.299257 16 1 0 1.900682 0.460677 0.109625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380458 0.000000 3 C 2.397718 1.381223 0.000000 4 H 2.120873 1.074856 2.123126 0.000000 5 H 1.073412 2.128993 3.367636 2.444732 0.000000 6 H 1.071152 2.127480 2.662669 3.065256 1.822494 7 H 3.366628 2.128197 1.073567 2.445644 4.247873 8 H 2.666873 2.128965 1.071265 3.066747 3.725379 9 C 2.149251 2.712312 3.215656 3.213778 2.534276 10 C 2.714736 2.867409 2.719210 3.560599 3.483634 11 C 3.220841 2.722525 2.144946 3.235501 4.080678 12 H 3.215410 3.559114 3.230389 4.408339 4.027625 13 H 2.533992 3.481704 4.077005 4.025232 2.658794 14 H 2.461147 2.734410 3.449040 2.858453 2.592043 15 H 4.073098 3.492960 2.534871 4.055186 5.017211 16 H 3.475577 2.757739 2.452983 2.896726 4.168856 6 7 8 9 10 6 H 0.000000 7 H 3.721657 0.000000 8 H 2.483039 1.820090 0.000000 9 C 2.459683 4.069956 3.471182 0.000000 10 C 2.734863 3.491267 2.754307 1.380017 0.000000 11 C 3.452470 2.535864 2.452664 2.397182 1.381549 12 H 2.858253 4.050719 2.890673 2.122170 1.074845 13 H 2.591401 5.015032 4.166418 1.073491 2.129221 14 H 3.127084 4.130875 3.987361 1.071209 2.127651 15 H 4.131953 2.678440 2.574249 3.365554 2.127603 16 H 3.989936 2.576933 3.117033 2.665520 2.128930 11 12 13 14 15 11 C 0.000000 12 H 2.122001 0.000000 13 H 3.367732 2.448222 0.000000 14 H 2.662668 3.066534 1.820755 0.000000 15 H 1.073502 2.442224 4.247450 3.721795 0.000000 16 H 1.071205 3.065852 3.723924 2.482080 1.821988 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 1.052349 -1.186824 -0.275828 2 6 0 1.398245 0.010736 0.317358 3 6 0 1.027012 1.210688 -0.257166 4 1 0 1.758444 0.005106 1.330048 5 1 0 1.340151 -2.113259 0.183629 6 1 0 0.842213 -1.221204 -1.325603 7 1 0 1.297977 2.134264 0.218367 8 1 0 0.830438 1.261751 -1.309002 9 6 0 -1.024853 -1.207252 0.275619 10 6 0 -1.397760 -0.018496 -0.317887 11 6 0 -1.055062 1.189675 0.257924 12 1 0 -1.755732 -0.029457 -1.331310 13 1 0 -1.293324 -2.140769 -0.181383 14 1 0 -0.815685 -1.237713 1.325766 15 1 0 -1.344123 2.106197 -0.220447 16 1 0 -0.859944 1.243921 1.309811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5979199 3.8447341 2.4266927 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2431287867 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ogd13\Comp\OGD Chair TS HF321G OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995273 0.000503 -0.014662 0.096005 Ang= 11.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724575. 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(RHF) = -231.615143435 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0017 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 0.000393869 0.008617078 0.013037880 2 6 -0.000548256 -0.007591576 -0.012039177 3 6 0.000549636 0.009445781 0.012099465 4 1 0.000168747 -0.000007695 -0.000006121 5 1 -0.001351742 -0.000720765 -0.002213167 6 1 -0.001346339 -0.003423923 -0.001933135 7 1 0.001283520 -0.000392138 -0.002061294 8 1 0.001138430 -0.003318247 -0.001997485 9 6 -0.000546032 -0.008247435 -0.012731507 10 6 0.000205959 0.007513626 0.012180324 11 6 0.000032362 -0.009736748 -0.012607523 12 1 -0.000186800 0.000050081 0.000044616 13 1 -0.001167335 0.000573370 0.002050255 14 1 -0.001297804 0.003181179 0.001980661 15 1 0.001530076 0.000537539 0.002265912 16 1 0.001141710 0.003519872 0.001930296 ------------------------------------------------------------------- Cartesian Forces: Max 0.013037880 RMS 0.005526361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003940169 RMS 0.001490449 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07071 0.01037 0.01465 0.01536 0.01588 Eigenvalues --- 0.01947 0.02370 0.03393 0.03713 0.03817 Eigenvalues --- 0.04091 0.04347 0.05474 0.05743 0.05885 Eigenvalues --- 0.06168 0.06345 0.06412 0.06772 0.06969 Eigenvalues --- 0.07059 0.07532 0.11704 0.13781 0.14290 Eigenvalues --- 0.14751 0.15863 0.17291 0.34063 0.38985 Eigenvalues --- 0.39012 0.39620 0.39731 0.39810 0.39861 Eigenvalues --- 0.40298 0.40334 0.40505 0.40528 0.45262 Eigenvalues --- 0.48306 0.53691 Eigenvectors required to have negative eigenvalues: R9 R4 D33 D16 R1 1 0.54895 -0.54869 -0.16894 -0.16305 0.15430 R13 R10 D19 R5 D34 1 -0.15278 0.15059 -0.15051 -0.15032 -0.14982 RFO step: Lambda0=6.332346758D-06 Lambda=-5.86921462D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02215064 RMS(Int)= 0.00136276 Iteration 2 RMS(Cart)= 0.00107091 RMS(Int)= 0.00109660 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00109660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60869 0.00122 0.00000 0.00839 0.00846 2.61715 R2 2.02845 0.00056 0.00000 0.00247 0.00247 2.03092 R3 2.02418 0.00045 0.00000 0.00338 0.00338 2.02757 R4 4.06150 -0.00197 0.00000 -0.14511 -0.14519 3.91631 R5 2.61013 0.00189 0.00000 0.00749 0.00745 2.61759 R6 2.03118 0.00001 0.00000 0.00105 0.00105 2.03224 R7 2.02875 0.00056 0.00000 0.00251 0.00251 2.03126 R8 2.02440 0.00048 0.00000 0.00351 0.00351 2.02791 R9 4.05336 -0.00260 0.00000 -0.13377 -0.13370 3.91966 R10 2.60786 0.00137 0.00000 0.00956 0.00960 2.61745 R11 2.02860 0.00055 0.00000 0.00236 0.00236 2.03097 R12 2.02429 0.00045 0.00000 0.00335 0.00335 2.02764 R13 2.61075 0.00180 0.00000 0.00603 0.00596 2.61671 R14 2.03116 0.00000 0.00000 0.00111 0.00111 2.03227 R15 2.02863 0.00056 0.00000 0.00255 0.00255 2.03117 R16 2.02428 0.00047 0.00000 0.00354 0.00354 2.02783 A1 2.09164 0.00120 0.00000 -0.00108 -0.00389 2.08775 A2 2.09223 -0.00122 0.00000 -0.01809 -0.02122 2.07102 A3 1.71142 0.00123 0.00000 0.05278 0.05248 1.76390 A4 2.03129 -0.00126 0.00000 -0.02913 -0.03145 1.99984 A5 1.71237 0.00108 0.00000 0.03854 0.03822 1.75059 A6 1.63238 0.00086 0.00000 0.03106 0.03156 1.66395 A7 2.10317 0.00147 0.00000 0.00040 -0.00249 2.10068 A8 2.07633 -0.00078 0.00000 -0.00732 -0.00727 2.06906 A9 2.07889 -0.00111 0.00000 -0.00966 -0.00965 2.06924 A10 2.08898 0.00107 0.00000 -0.00021 -0.00192 2.08706 A11 2.09340 -0.00121 0.00000 -0.01746 -0.02010 2.07331 A12 1.72389 0.00092 0.00000 0.03906 0.03888 1.76277 A13 2.02664 -0.00110 0.00000 -0.02658 -0.02855 1.99809 A14 1.71839 0.00096 0.00000 0.03356 0.03319 1.75158 A15 1.62896 0.00107 0.00000 0.03497 0.03550 1.66447 A16 1.71391 0.00096 0.00000 0.04493 0.04464 1.75855 A17 1.71201 0.00125 0.00000 0.04400 0.04377 1.75578 A18 1.63392 0.00077 0.00000 0.03030 0.03080 1.66473 A19 2.09257 0.00119 0.00000 -0.00247 -0.00511 2.08746 A20 2.09310 -0.00130 0.00000 -0.01846 -0.02124 2.07185 A21 2.02801 -0.00110 0.00000 -0.02652 -0.02891 1.99910 A22 2.10253 0.00156 0.00000 0.00145 -0.00145 2.10108 A23 2.07911 -0.00114 0.00000 -0.01025 -0.01011 2.06900 A24 2.07659 -0.00084 0.00000 -0.00748 -0.00742 2.06917 A25 1.72062 0.00115 0.00000 0.04650 0.04620 1.76681 A26 1.71732 0.00088 0.00000 0.03076 0.03031 1.74763 A27 1.62933 0.00107 0.00000 0.03385 0.03441 1.66374 A28 2.08760 0.00115 0.00000 0.00184 -0.00010 2.08750 A29 2.09294 -0.00116 0.00000 -0.01740 -0.02029 2.07265 A30 2.03018 -0.00127 0.00000 -0.02974 -0.03166 1.99852 D1 -3.13375 0.00007 0.00000 0.00678 0.00721 -3.12654 D2 -0.23163 -0.00207 0.00000 -0.07329 -0.07276 -0.30439 D3 0.40950 0.00394 0.00000 0.14959 0.14867 0.55817 D4 -2.97157 0.00180 0.00000 0.06952 0.06870 -2.90286 D5 -1.31491 0.00248 0.00000 0.08542 0.08571 -1.22920 D6 1.58721 0.00034 0.00000 0.00534 0.00574 1.59295 D7 1.01778 -0.00235 0.00000 -0.03397 -0.03521 0.98257 D8 -3.13706 -0.00055 0.00000 -0.01361 -0.01387 3.13226 D9 -1.09303 -0.00134 0.00000 -0.02851 -0.02923 -1.12226 D10 -3.13857 -0.00051 0.00000 -0.01176 -0.01202 3.13260 D11 -1.01021 0.00130 0.00000 0.00860 0.00932 -1.00089 D12 1.03382 0.00051 0.00000 -0.00631 -0.00604 1.02777 D13 -1.09144 -0.00147 0.00000 -0.03000 -0.03093 -1.12236 D14 1.03692 0.00033 0.00000 -0.00964 -0.00959 1.02733 D15 3.08094 -0.00046 0.00000 -0.02454 -0.02495 3.05599 D16 3.13530 -0.00027 0.00000 -0.01942 -0.01957 3.11573 D17 -0.42595 -0.00385 0.00000 -0.14476 -0.14387 -0.56982 D18 1.30225 -0.00232 0.00000 -0.08407 -0.08403 1.21822 D19 0.23353 0.00183 0.00000 0.06045 0.06008 0.29361 D20 2.95546 -0.00175 0.00000 -0.06489 -0.06422 2.89124 D21 -1.59952 -0.00023 0.00000 -0.00420 -0.00438 -1.60390 D22 -0.98231 0.00196 0.00000 0.01739 0.01845 -0.96386 D23 -3.10864 0.00022 0.00000 -0.00525 -0.00495 -3.11358 D24 1.12844 0.00118 0.00000 0.01410 0.01493 1.14337 D25 -3.11125 0.00033 0.00000 -0.00223 -0.00186 -3.11311 D26 1.04561 -0.00141 0.00000 -0.02487 -0.02525 1.02036 D27 -1.00050 -0.00045 0.00000 -0.00551 -0.00538 -1.00587 D28 1.12936 0.00111 0.00000 0.01329 0.01399 1.14335 D29 -0.99696 -0.00063 0.00000 -0.00935 -0.00941 -1.00637 D30 -3.04307 0.00033 0.00000 0.01000 0.01047 -3.03260 D31 -1.31794 0.00268 0.00000 0.09002 0.09020 -1.22774 D32 1.58311 0.00057 0.00000 0.01184 0.01221 1.59532 D33 -3.13818 0.00024 0.00000 0.01006 0.01046 -3.12772 D34 -0.23714 -0.00187 0.00000 -0.06813 -0.06753 -0.30466 D35 0.40999 0.00387 0.00000 0.14855 0.14761 0.55760 D36 -2.97215 0.00176 0.00000 0.07036 0.06962 -2.90253 D37 1.30209 -0.00225 0.00000 -0.08015 -0.08028 1.22182 D38 3.13139 -0.00014 0.00000 -0.01379 -0.01399 3.11739 D39 -0.42445 -0.00393 0.00000 -0.14402 -0.14315 -0.56761 D40 -1.59929 -0.00010 0.00000 -0.00170 -0.00191 -1.60121 D41 0.23000 0.00201 0.00000 0.06467 0.06437 0.29437 D42 2.95734 -0.00178 0.00000 -0.06556 -0.06479 2.89255 Item Value Threshold Converged? Maximum Force 0.003940 0.000450 NO RMS Force 0.001490 0.000300 NO Maximum Displacement 0.062057 0.001800 NO RMS Displacement 0.022015 0.001200 NO Predicted change in Energy=-3.584909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535173 -1.116147 -1.749008 2 6 0 0.705525 -1.577978 -1.342289 3 6 0 1.863702 -0.991948 -1.825903 4 1 0 0.764817 -2.172345 -0.448015 5 1 0 -1.426161 -1.570439 -1.355587 6 1 0 -0.636885 -0.719643 -2.740796 7 1 0 2.819664 -1.344558 -1.483559 8 1 0 1.866142 -0.599306 -2.824610 9 6 0 -0.606137 0.723645 -0.797662 10 6 0 0.546492 1.313626 -1.289452 11 6 0 1.791653 0.857877 -0.890356 12 1 0 0.478691 1.907115 -2.183728 13 1 0 -1.565940 1.078931 -1.125712 14 1 0 -0.595676 0.322782 0.197572 15 1 0 2.677967 1.310037 -1.296932 16 1 0 1.905382 0.471044 0.104092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384934 0.000000 3 C 2.403318 1.385167 0.000000 4 H 2.120875 1.075413 2.121193 0.000000 5 H 1.074719 2.131741 3.373284 2.446704 0.000000 6 H 1.072941 2.120053 2.676586 3.054825 1.807101 7 H 3.373065 2.131672 1.074894 2.445399 4.253755 8 H 2.681485 2.121817 1.073122 3.055417 3.733683 9 C 2.072421 2.704542 3.178150 3.223123 2.499309 10 C 2.699071 2.896456 2.708965 3.592725 3.494792 11 C 3.169885 2.705052 2.074196 3.229907 4.058015 12 H 3.218232 3.592402 3.232779 4.442585 4.050638 13 H 2.503866 3.502232 4.067093 4.057400 2.662995 14 H 2.421435 2.770773 3.445504 2.914340 2.585787 15 H 4.051544 3.497601 2.498394 4.062977 5.014424 16 H 3.451009 2.780318 2.422181 2.931419 4.171031 6 7 8 9 10 6 H 0.000000 7 H 3.730804 0.000000 8 H 2.507320 1.806384 0.000000 9 C 2.420701 4.060053 3.459896 0.000000 10 C 2.764229 3.502989 2.785228 1.385095 0.000000 11 C 3.436640 2.501883 2.422864 2.403332 1.384706 12 H 2.907696 4.067403 2.935626 2.120998 1.075433 13 H 2.589693 5.023433 4.181139 1.074741 2.131728 14 H 3.118068 4.155811 4.005543 1.072982 2.120745 15 H 4.146394 2.664917 2.576519 3.373197 2.131491 16 H 3.996779 2.579333 3.118411 2.680428 2.120964 11 12 13 14 15 11 C 0.000000 12 H 2.120750 0.000000 13 H 3.373083 2.446591 0.000000 14 H 2.677546 3.055318 1.806724 0.000000 15 H 1.074851 2.445347 4.253642 3.731615 0.000000 16 H 1.073079 3.054810 3.732562 2.507192 1.806561 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 0.970709 -1.223866 -0.263319 2 6 0 1.418528 -0.036327 0.290982 3 6 0 1.036317 1.178537 -0.253725 4 1 0 1.804778 -0.051029 1.294530 5 1 0 1.263418 -2.159377 0.177319 6 1 0 0.795394 -1.264174 -1.321073 7 1 0 1.371860 2.092930 0.200912 8 1 0 0.873642 1.241910 -1.312550 9 6 0 -1.033331 -1.177434 0.262604 10 6 0 -1.417984 0.032460 -0.291190 11 6 0 -0.974095 1.225154 0.254568 12 1 0 -1.803982 0.038614 -1.294945 13 1 0 -1.374887 -2.095870 -0.178852 14 1 0 -0.860982 -1.228498 1.320422 15 1 0 -1.262172 2.156233 -0.198654 16 1 0 -0.807925 1.278122 1.313379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6103000 3.9231399 2.4419441 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9223695881 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ogd13\Comp\OGD Chair TS HF321G OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 -0.000355 -0.005617 0.017787 Ang= -2.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724521. 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(RHF) = -231.618786436 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0017 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 -0.001159722 0.003732545 0.002010334 2 6 0.000385804 -0.000913853 -0.000828614 3 6 0.000235287 0.003639725 0.002023088 4 1 0.000017292 -0.000045261 0.000167672 5 1 -0.000467615 0.000126591 0.000128709 6 1 -0.001150125 -0.000567203 -0.000678923 7 1 0.000343996 0.000182448 0.000102574 8 1 0.000804026 -0.000154539 -0.000492930 9 6 -0.000173715 -0.003959811 -0.002056792 10 6 0.000184911 0.001196286 0.000822266 11 6 0.001253169 -0.003610544 -0.001924152 12 1 -0.000047308 0.000052196 -0.000150735 13 1 -0.000464185 -0.000422376 -0.000306696 14 1 -0.001018373 0.000414950 0.000726644 15 1 0.000343875 0.000027343 -0.000020942 16 1 0.000912684 0.000301505 0.000478497 ------------------------------------------------------------------- Cartesian Forces: Max 0.003959811 RMS 0.001336689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003348746 RMS 0.000719111 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07017 0.01030 0.01345 0.01533 0.01584 Eigenvalues --- 0.01882 0.02344 0.03353 0.03677 0.03741 Eigenvalues --- 0.04018 0.04313 0.05404 0.05661 0.05821 Eigenvalues --- 0.06140 0.06296 0.06357 0.06691 0.06912 Eigenvalues --- 0.07028 0.07442 0.11668 0.13599 0.13943 Eigenvalues --- 0.14497 0.15742 0.16921 0.33921 0.38973 Eigenvalues --- 0.39011 0.39619 0.39730 0.39807 0.39860 Eigenvalues --- 0.40298 0.40334 0.40505 0.40525 0.45185 Eigenvalues --- 0.48289 0.53659 Eigenvectors required to have negative eigenvalues: R4 R9 D33 D16 R1 1 -0.55327 0.55006 -0.16547 -0.16043 0.15617 R13 R10 R5 D19 D34 1 -0.15422 0.15168 -0.15096 -0.14652 -0.14618 RFO step: Lambda0=3.491055996D-07 Lambda=-9.21675902D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01670144 RMS(Int)= 0.00020874 Iteration 2 RMS(Cart)= 0.00019238 RMS(Int)= 0.00010849 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61715 0.00202 0.00000 0.00659 0.00660 2.62374 R2 2.03092 0.00038 0.00000 0.00221 0.00221 2.03314 R3 2.02757 0.00053 0.00000 0.00223 0.00223 2.02979 R4 3.91631 -0.00335 0.00000 -0.08882 -0.08884 3.82747 R5 2.61759 0.00173 0.00000 0.00621 0.00620 2.62378 R6 2.03224 0.00017 0.00000 0.00087 0.00087 2.03310 R7 2.03126 0.00028 0.00000 0.00183 0.00183 2.03308 R8 2.02791 0.00040 0.00000 0.00167 0.00167 2.02958 R9 3.91966 -0.00313 0.00000 -0.08791 -0.08790 3.83177 R10 2.61745 0.00203 0.00000 0.00687 0.00688 2.62433 R11 2.03097 0.00037 0.00000 0.00208 0.00208 2.03304 R12 2.02764 0.00051 0.00000 0.00208 0.00208 2.02972 R13 2.61671 0.00188 0.00000 0.00714 0.00714 2.62385 R14 2.03227 0.00016 0.00000 0.00073 0.00073 2.03300 R15 2.03117 0.00030 0.00000 0.00194 0.00194 2.03312 R16 2.02783 0.00043 0.00000 0.00181 0.00181 2.02964 A1 2.08775 0.00047 0.00000 -0.00743 -0.00755 2.08020 A2 2.07102 0.00001 0.00000 0.00472 0.00442 2.07544 A3 1.76390 -0.00045 0.00000 0.01497 0.01482 1.77872 A4 1.99984 -0.00050 0.00000 -0.01522 -0.01537 1.98447 A5 1.75059 -0.00002 0.00000 0.00783 0.00793 1.75852 A6 1.66395 0.00050 0.00000 0.01133 0.01126 1.67521 A7 2.10068 0.00059 0.00000 0.00337 0.00299 2.10368 A8 2.06906 -0.00024 0.00000 -0.00534 -0.00534 2.06372 A9 2.06924 -0.00039 0.00000 -0.00634 -0.00635 2.06289 A10 2.08706 0.00032 0.00000 -0.00842 -0.00850 2.07855 A11 2.07331 -0.00005 0.00000 0.00381 0.00353 2.07684 A12 1.76277 0.00017 0.00000 0.01370 0.01359 1.77635 A13 1.99809 -0.00030 0.00000 -0.01211 -0.01225 1.98584 A14 1.75158 -0.00044 0.00000 0.00795 0.00802 1.75959 A15 1.66447 0.00029 0.00000 0.01028 0.01025 1.67471 A16 1.75855 0.00025 0.00000 0.01900 0.01887 1.77742 A17 1.75578 -0.00067 0.00000 0.00368 0.00378 1.75956 A18 1.66473 0.00045 0.00000 0.01163 0.01155 1.67628 A19 2.08746 0.00046 0.00000 -0.00780 -0.00792 2.07954 A20 2.07185 -0.00013 0.00000 0.00311 0.00275 2.07460 A21 1.99910 -0.00037 0.00000 -0.01337 -0.01350 1.98560 A22 2.10108 0.00048 0.00000 0.00170 0.00131 2.10239 A23 2.06900 -0.00031 0.00000 -0.00548 -0.00551 2.06349 A24 2.06917 -0.00022 0.00000 -0.00518 -0.00523 2.06394 A25 1.76681 -0.00044 0.00000 0.01402 0.01391 1.78073 A26 1.74763 0.00012 0.00000 0.01076 0.01082 1.75845 A27 1.66374 0.00032 0.00000 0.00847 0.00844 1.67219 A28 2.08750 0.00033 0.00000 -0.00830 -0.00842 2.07907 A29 2.07265 0.00006 0.00000 0.00435 0.00408 2.07672 A30 1.99852 -0.00039 0.00000 -0.01351 -0.01366 1.98485 D1 -3.12654 0.00030 0.00000 0.01596 0.01604 -3.11051 D2 -0.30439 0.00010 0.00000 -0.01436 -0.01429 -0.31868 D3 0.55817 0.00049 0.00000 0.05646 0.05644 0.61461 D4 -2.90286 0.00029 0.00000 0.02614 0.02611 -2.87675 D5 -1.22920 0.00016 0.00000 0.03251 0.03249 -1.19672 D6 1.59295 -0.00003 0.00000 0.00219 0.00216 1.59511 D7 0.98257 -0.00057 0.00000 -0.02054 -0.02059 0.96198 D8 3.13226 -0.00022 0.00000 -0.02104 -0.02105 3.11121 D9 -1.12226 -0.00062 0.00000 -0.03121 -0.03130 -1.15356 D10 3.13260 -0.00023 0.00000 -0.02061 -0.02060 3.11201 D11 -1.00089 0.00012 0.00000 -0.02111 -0.02106 -1.02195 D12 1.02777 -0.00027 0.00000 -0.03128 -0.03131 0.99646 D13 -1.12236 -0.00062 0.00000 -0.03203 -0.03208 -1.15444 D14 1.02733 -0.00027 0.00000 -0.03253 -0.03254 0.99479 D15 3.05599 -0.00067 0.00000 -0.04269 -0.04279 3.01320 D16 3.11573 -0.00009 0.00000 -0.01060 -0.01065 3.10508 D17 -0.56982 -0.00024 0.00000 -0.04773 -0.04769 -0.61751 D18 1.21822 0.00020 0.00000 -0.02603 -0.02598 1.19224 D19 0.29361 0.00007 0.00000 0.01954 0.01948 0.31309 D20 2.89124 -0.00007 0.00000 -0.01759 -0.01755 2.87369 D21 -1.60390 0.00037 0.00000 0.00411 0.00416 -1.59974 D22 -0.96386 0.00041 0.00000 0.00759 0.00771 -0.95615 D23 -3.11358 0.00016 0.00000 0.00789 0.00792 -3.10566 D24 1.14337 0.00047 0.00000 0.01773 0.01781 1.16118 D25 -3.11311 0.00016 0.00000 0.00912 0.00917 -3.10393 D26 1.02036 -0.00009 0.00000 0.00943 0.00938 1.02974 D27 -1.00587 0.00022 0.00000 0.01927 0.01927 -0.98660 D28 1.14335 0.00048 0.00000 0.01755 0.01764 1.16099 D29 -1.00637 0.00023 0.00000 0.01785 0.01785 -0.98852 D30 -3.03260 0.00054 0.00000 0.02769 0.02774 -3.00486 D31 -1.22774 -0.00015 0.00000 0.03434 0.03432 -1.19341 D32 1.59532 -0.00037 0.00000 0.00184 0.00183 1.59715 D33 -3.12772 0.00030 0.00000 0.02031 0.02038 -3.10734 D34 -0.30466 0.00009 0.00000 -0.01219 -0.01211 -0.31678 D35 0.55760 0.00049 0.00000 0.06051 0.06048 0.61808 D36 -2.90253 0.00027 0.00000 0.02801 0.02799 -2.87454 D37 1.22182 -0.00019 0.00000 -0.02993 -0.02986 1.19195 D38 3.11739 -0.00020 0.00000 -0.01081 -0.01087 3.10652 D39 -0.56761 -0.00032 0.00000 -0.04989 -0.04985 -0.61745 D40 -1.60121 0.00004 0.00000 0.00262 0.00269 -1.59852 D41 0.29437 0.00003 0.00000 0.02175 0.02168 0.31605 D42 2.89255 -0.00009 0.00000 -0.01733 -0.01729 2.87526 Item Value Threshold Converged? Maximum Force 0.003349 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.053350 0.001800 NO RMS Displacement 0.016687 0.001200 NO Predicted change in Energy=-4.825380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540505 -1.098128 -1.734476 2 6 0 0.706042 -1.571263 -1.347194 3 6 0 1.865924 -0.970038 -1.817283 4 1 0 0.769011 -2.168852 -0.454770 5 1 0 -1.425137 -1.561803 -1.334516 6 1 0 -0.665117 -0.718597 -2.731552 7 1 0 2.819082 -1.333755 -1.475705 8 1 0 1.883256 -0.585085 -2.819780 9 6 0 -0.608588 0.704028 -0.812586 10 6 0 0.549138 1.309083 -1.283926 11 6 0 1.796868 0.836667 -0.899379 12 1 0 0.483776 1.907518 -2.175544 13 1 0 -1.563836 1.066953 -1.149066 14 1 0 -0.620782 0.317970 0.189642 15 1 0 2.679628 1.300721 -1.302991 16 1 0 1.925302 0.457276 0.097179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388425 0.000000 3 C 2.411257 1.388446 0.000000 4 H 2.121068 1.075871 2.120570 0.000000 5 H 1.075889 2.131237 3.378510 2.440644 0.000000 6 H 1.074119 2.126867 2.702827 3.056746 1.800094 7 H 3.377766 2.130226 1.075861 2.437722 4.252685 8 H 2.704757 2.127648 1.074005 3.056653 3.755722 9 C 2.025409 2.681605 3.152003 3.206127 2.464376 10 C 2.680481 2.885310 2.685662 3.582160 3.484581 11 C 3.147082 2.681150 2.027683 3.207384 4.040212 12 H 3.205869 3.582944 3.212321 4.433871 4.048143 13 H 2.465256 3.485941 4.044638 4.049032 2.638936 14 H 2.390400 2.773361 3.445347 2.920801 2.550214 15 H 4.038553 3.485009 2.466365 4.050663 5.004411 16 H 3.443028 2.772684 2.388706 2.922021 4.165557 6 7 8 9 10 6 H 0.000000 7 H 3.754359 0.000000 8 H 2.553392 1.800781 0.000000 9 C 2.389454 4.042426 3.449627 0.000000 10 C 2.771556 3.489128 2.779674 1.388734 0.000000 11 C 3.440505 2.467348 2.390979 2.410673 1.388482 12 H 2.919860 4.055771 2.930299 2.121156 1.075816 13 H 2.549539 5.008000 4.171685 1.075841 2.131074 14 H 3.099970 4.163441 4.017752 1.074081 2.126598 15 H 4.160018 2.643812 2.547768 3.377707 2.130591 16 H 4.011816 2.545702 3.097892 2.703545 2.127640 11 12 13 14 15 11 C 0.000000 12 H 2.121209 0.000000 13 H 3.377826 2.439862 0.000000 14 H 2.701859 3.056275 1.800685 0.000000 15 H 1.075878 2.439532 4.252685 3.753193 0.000000 16 H 1.074040 3.057200 3.754853 2.551568 1.800246 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 0.952701 -1.225160 -0.258212 2 6 0 1.414872 -0.030338 0.277064 3 6 0 1.007757 1.185467 -0.255717 4 1 0 1.810447 -0.039957 1.277527 5 1 0 1.259332 -2.154094 0.189667 6 1 0 0.787869 -1.290277 -1.317609 7 1 0 1.353314 2.097544 0.198357 8 1 0 0.848367 1.262397 -1.315040 9 6 0 -1.005407 -1.184847 0.257997 10 6 0 -1.416132 0.029137 -0.276914 11 6 0 -0.953996 1.225276 0.255593 12 1 0 -1.812865 0.036411 -1.276879 13 1 0 -1.351424 -2.099222 -0.191030 14 1 0 -0.844537 -1.256731 1.317527 15 1 0 -1.260341 2.152485 -0.196016 16 1 0 -0.788933 1.294229 1.314631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5960988 4.0157119 2.4654842 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6330522639 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ogd13\Comp\OGD Chair TS HF321G OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000106 -0.003074 -0.001732 Ang= 0.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724635. 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(RHF) = -231.619289451 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0017 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 -0.001065886 0.001158739 -0.000755861 2 6 0.000400744 0.000057324 0.000176427 3 6 0.000097981 0.000741269 -0.000642455 4 1 -0.000056492 -0.000039049 -0.000040249 5 1 0.000109736 0.000085437 0.000432864 6 1 0.000157089 -0.000458714 -0.000273010 7 1 0.000017195 0.000225635 0.000327848 8 1 -0.000162235 -0.000365768 -0.000251554 9 6 -0.000413981 -0.001115961 0.000698052 10 6 0.000333309 -0.000494862 -0.000259775 11 6 0.000784408 -0.000404443 0.000749793 12 1 0.000041471 0.000051219 0.000024950 13 1 0.000003231 -0.000132362 -0.000356924 14 1 0.000002180 0.000360415 0.000234853 15 1 -0.000017996 -0.000149284 -0.000363536 16 1 -0.000230754 0.000480404 0.000298578 ------------------------------------------------------------------- Cartesian Forces: Max 0.001158739 RMS 0.000448450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682137 RMS 0.000249468 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06997 0.00992 0.01278 0.01531 0.01582 Eigenvalues --- 0.01856 0.02340 0.03340 0.03669 0.03721 Eigenvalues --- 0.03993 0.04290 0.05384 0.05640 0.05913 Eigenvalues --- 0.06136 0.06283 0.06343 0.06657 0.06896 Eigenvalues --- 0.07035 0.07422 0.11603 0.13524 0.13791 Eigenvalues --- 0.14374 0.15586 0.16761 0.33870 0.38967 Eigenvalues --- 0.39010 0.39619 0.39730 0.39806 0.39859 Eigenvalues --- 0.40297 0.40333 0.40504 0.40524 0.45166 Eigenvalues --- 0.48282 0.53627 Eigenvectors required to have negative eigenvalues: R4 R9 D33 D16 R1 1 -0.56052 0.54530 -0.16268 -0.16004 0.15718 R13 R10 R5 D34 D19 1 -0.15455 0.15271 -0.15132 -0.14553 -0.14346 RFO step: Lambda0=1.454072412D-06 Lambda=-8.20399343D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00546039 RMS(Int)= 0.00002387 Iteration 2 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000854 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62374 0.00053 0.00000 0.00145 0.00145 2.62519 R2 2.03314 0.00003 0.00000 0.00013 0.00013 2.03326 R3 2.02979 0.00007 0.00000 0.00039 0.00039 2.03018 R4 3.82747 -0.00056 0.00000 -0.00734 -0.00734 3.82013 R5 2.62378 0.00023 0.00000 0.00149 0.00148 2.62527 R6 2.03310 -0.00002 0.00000 -0.00002 -0.00002 2.03308 R7 2.03308 0.00004 0.00000 0.00011 0.00011 2.03319 R8 2.02958 0.00010 0.00000 0.00057 0.00057 2.03015 R9 3.83177 -0.00024 0.00000 -0.01170 -0.01170 3.82007 R10 2.62433 0.00057 0.00000 0.00060 0.00060 2.62493 R11 2.03304 0.00006 0.00000 0.00025 0.00025 2.03330 R12 2.02972 0.00009 0.00000 0.00048 0.00048 2.03019 R13 2.62385 0.00010 0.00000 0.00067 0.00067 2.62452 R14 2.03300 0.00001 0.00000 0.00023 0.00023 2.03322 R15 2.03312 0.00006 0.00000 0.00010 0.00010 2.03321 R16 2.02964 0.00008 0.00000 0.00058 0.00058 2.03022 A1 2.08020 0.00009 0.00000 -0.00328 -0.00329 2.07690 A2 2.07544 -0.00023 0.00000 -0.00229 -0.00231 2.07313 A3 1.77872 -0.00033 0.00000 0.00020 0.00020 1.77892 A4 1.98447 0.00010 0.00000 0.00140 0.00140 1.98587 A5 1.75852 -0.00019 0.00000 -0.00321 -0.00322 1.75530 A6 1.67521 0.00062 0.00000 0.01097 0.01097 1.68617 A7 2.10368 0.00010 0.00000 0.00085 0.00084 2.10451 A8 2.06372 -0.00008 0.00000 -0.00221 -0.00222 2.06150 A9 2.06289 -0.00001 0.00000 -0.00132 -0.00134 2.06155 A10 2.07855 0.00010 0.00000 -0.00122 -0.00122 2.07733 A11 2.07684 -0.00022 0.00000 -0.00383 -0.00387 2.07297 A12 1.77635 0.00001 0.00000 0.00216 0.00216 1.77851 A13 1.98584 0.00009 0.00000 0.00056 0.00056 1.98640 A14 1.75959 -0.00044 0.00000 -0.00496 -0.00496 1.75463 A15 1.67471 0.00050 0.00000 0.01109 0.01111 1.68582 A16 1.77742 -0.00016 0.00000 -0.00088 -0.00088 1.77654 A17 1.75956 -0.00040 0.00000 -0.00484 -0.00485 1.75471 A18 1.67628 0.00061 0.00000 0.00938 0.00937 1.68565 A19 2.07954 0.00011 0.00000 -0.00277 -0.00279 2.07676 A20 2.07460 -0.00017 0.00000 0.00039 0.00038 2.07498 A21 1.98560 0.00004 0.00000 0.00058 0.00059 1.98619 A22 2.10239 0.00037 0.00000 0.00395 0.00395 2.10634 A23 2.06349 -0.00016 0.00000 -0.00297 -0.00297 2.06052 A24 2.06394 -0.00016 0.00000 -0.00252 -0.00252 2.06141 A25 1.78073 -0.00051 0.00000 -0.00347 -0.00346 1.77726 A26 1.75845 -0.00013 0.00000 -0.00350 -0.00351 1.75494 A27 1.67219 0.00068 0.00000 0.01482 0.01483 1.68701 A28 2.07907 0.00014 0.00000 -0.00057 -0.00058 2.07849 A29 2.07672 -0.00021 0.00000 -0.00430 -0.00431 2.07242 A30 1.98485 0.00007 0.00000 0.00082 0.00081 1.98567 D1 -3.11051 0.00013 0.00000 0.00910 0.00910 -3.10141 D2 -0.31868 0.00018 0.00000 0.00025 0.00026 -0.31842 D3 0.61461 0.00017 0.00000 0.01635 0.01634 0.63095 D4 -2.87675 0.00022 0.00000 0.00750 0.00750 -2.86925 D5 -1.19672 -0.00029 0.00000 0.00392 0.00392 -1.19279 D6 1.59511 -0.00023 0.00000 -0.00493 -0.00492 1.59019 D7 0.96198 -0.00007 0.00000 -0.00490 -0.00490 0.95709 D8 3.11121 -0.00016 0.00000 -0.01005 -0.01003 3.10118 D9 -1.15356 -0.00005 0.00000 -0.00800 -0.00800 -1.16156 D10 3.11201 -0.00017 0.00000 -0.00960 -0.00960 3.10241 D11 -1.02195 -0.00026 0.00000 -0.01475 -0.01474 -1.03669 D12 0.99646 -0.00014 0.00000 -0.01269 -0.01270 0.98376 D13 -1.15444 0.00006 0.00000 -0.00595 -0.00596 -1.16040 D14 0.99479 -0.00004 0.00000 -0.01110 -0.01110 0.98369 D15 3.01320 0.00008 0.00000 -0.00905 -0.00906 3.00414 D16 3.10508 -0.00009 0.00000 -0.00511 -0.00511 3.09997 D17 -0.61751 -0.00013 0.00000 -0.01325 -0.01324 -0.63075 D18 1.19224 0.00040 0.00000 0.00001 0.00001 1.19226 D19 0.31309 -0.00013 0.00000 0.00391 0.00390 0.31699 D20 2.87369 -0.00017 0.00000 -0.00424 -0.00423 2.86946 D21 -1.59974 0.00036 0.00000 0.00903 0.00902 -1.59072 D22 -0.95615 0.00004 0.00000 -0.00043 -0.00043 -0.95659 D23 -3.10566 0.00013 0.00000 0.00278 0.00277 -3.10290 D24 1.16118 -0.00009 0.00000 -0.00120 -0.00121 1.15997 D25 -3.10393 0.00009 0.00000 0.00195 0.00196 -3.10198 D26 1.02974 0.00018 0.00000 0.00516 0.00515 1.03489 D27 -0.98660 -0.00004 0.00000 0.00118 0.00118 -0.98542 D28 1.16099 -0.00004 0.00000 -0.00051 -0.00048 1.16051 D29 -0.98852 0.00005 0.00000 0.00270 0.00271 -0.98581 D30 -3.00486 -0.00017 0.00000 -0.00128 -0.00126 -3.00612 D31 -1.19341 -0.00053 0.00000 -0.00095 -0.00095 -1.19436 D32 1.59715 -0.00043 0.00000 -0.00636 -0.00635 1.59080 D33 -3.10734 0.00002 0.00000 0.00671 0.00671 -3.10063 D34 -0.31678 0.00012 0.00000 0.00131 0.00130 -0.31547 D35 0.61808 0.00004 0.00000 0.00985 0.00985 0.62793 D36 -2.87454 0.00014 0.00000 0.00444 0.00445 -2.87010 D37 1.19195 0.00029 0.00000 0.00246 0.00247 1.19442 D38 3.10652 -0.00016 0.00000 -0.00436 -0.00436 3.10216 D39 -0.61745 -0.00014 0.00000 -0.01159 -0.01158 -0.62904 D40 -1.59852 0.00018 0.00000 0.00796 0.00796 -1.59056 D41 0.31605 -0.00026 0.00000 0.00113 0.00113 0.31718 D42 2.87526 -0.00024 0.00000 -0.00610 -0.00609 2.86917 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.015542 0.001800 NO RMS Displacement 0.005454 0.001200 NO Predicted change in Energy=-4.042223D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542508 -1.095435 -1.735327 2 6 0 0.705834 -1.569338 -1.352033 3 6 0 1.865629 -0.964241 -1.819684 4 1 0 0.769547 -2.164823 -0.458270 5 1 0 -1.423977 -1.559382 -1.328570 6 1 0 -0.670322 -0.724835 -2.735573 7 1 0 2.818586 -1.327063 -1.476409 8 1 0 1.882168 -0.585658 -2.824938 9 6 0 -0.609022 0.701253 -0.811179 10 6 0 0.551205 1.304467 -1.279661 11 6 0 1.799877 0.832717 -0.896080 12 1 0 0.486782 1.899294 -2.173903 13 1 0 -1.561376 1.064617 -1.155723 14 1 0 -0.627459 0.322135 0.193869 15 1 0 2.681653 1.295800 -1.303082 16 1 0 1.927447 0.463186 0.104617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389193 0.000000 3 C 2.413184 1.389231 0.000000 4 H 2.120366 1.075859 2.120433 0.000000 5 H 1.075957 2.129963 3.378889 2.436294 0.000000 6 H 1.074325 2.126305 2.706884 3.054979 1.801144 7 H 3.379000 2.130231 1.075920 2.436597 4.251490 8 H 2.706692 2.126226 1.074307 3.054963 3.757372 9 C 2.021525 2.678983 3.148786 3.199904 2.458112 10 C 2.676448 2.878872 2.677009 3.571880 3.479277 11 C 3.147837 2.678562 2.021492 3.199766 4.037625 12 H 3.196903 3.571394 3.197894 4.420452 4.040795 13 H 2.457612 3.480876 4.037509 4.043380 2.633273 14 H 2.395520 2.783011 3.453208 2.926067 2.548012 15 H 4.037333 3.480699 2.457755 4.042989 5.000891 16 H 3.451866 2.783042 2.396728 2.926432 4.168555 6 7 8 9 10 6 H 0.000000 7 H 3.757746 0.000000 8 H 2.557844 1.801413 0.000000 9 C 2.395992 4.037956 3.452158 0.000000 10 C 2.780265 3.479178 2.780633 1.389054 0.000000 11 C 3.451316 2.457479 2.395632 2.413977 1.388835 12 H 2.922399 4.041434 2.923343 2.119695 1.075936 13 H 2.547948 5.000704 4.167456 1.075975 2.129763 14 H 3.111207 4.169521 4.029331 1.074333 2.127326 15 H 4.167821 2.632148 2.548550 3.379940 2.130594 16 H 4.028211 2.549267 3.111980 2.707219 2.125564 11 12 13 14 15 11 C 0.000000 12 H 2.120055 0.000000 13 H 3.379233 2.434816 0.000000 14 H 2.709362 3.055373 1.801355 0.000000 15 H 1.075930 2.437210 4.251877 3.760200 0.000000 16 H 1.074348 3.054435 3.757934 2.560353 1.801024 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 0.973589 -1.209413 -0.255749 2 6 0 1.413131 -0.004314 0.277537 3 6 0 0.981480 1.203758 -0.255571 4 1 0 1.802446 -0.005698 1.280486 5 1 0 1.294452 -2.129567 0.200371 6 1 0 0.823529 -1.281277 -1.317112 7 1 0 1.307027 2.121904 0.201190 8 1 0 0.831767 1.276553 -1.316901 9 6 0 -0.982093 -1.204058 0.255955 10 6 0 -1.411708 0.004364 -0.277539 11 6 0 -0.974311 1.209906 0.255579 12 1 0 -1.800311 0.005019 -1.280846 13 1 0 -1.307864 -2.121528 -0.202133 14 1 0 -0.831907 -1.278770 1.317112 15 1 0 -1.294263 2.130327 -0.200580 16 1 0 -0.825404 1.281574 1.317141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5879091 4.0315751 2.4695218 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7103646867 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ogd13\Comp\OGD Chair TS HF321G OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000072 0.001112 -0.009160 Ang= 1.06 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619312526 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0017 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 0.000043896 -0.000201648 -0.000387221 2 6 0.000070545 0.000093947 0.000997508 3 6 -0.000165184 -0.000035756 -0.000252659 4 1 0.000009268 -0.000087968 0.000027323 5 1 -0.000008158 0.000003260 0.000067717 6 1 -0.000095232 0.000376851 0.000130673 7 1 0.000011632 -0.000068228 0.000019490 8 1 0.000107111 0.000363265 0.000110500 9 6 0.000169180 -0.000256077 0.000146981 10 6 -0.000211096 0.000595835 -0.001007250 11 6 -0.000066417 -0.000266313 0.000571185 12 1 0.000023403 0.000056311 -0.000017227 13 1 0.000021766 0.000034140 -0.000011478 14 1 0.000045430 -0.000253209 -0.000108586 15 1 -0.000097138 0.000083882 -0.000142830 16 1 0.000140994 -0.000438293 -0.000144125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007250 RMS 0.000285805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474567 RMS 0.000159478 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07005 0.00551 0.01184 0.01531 0.01607 Eigenvalues --- 0.01815 0.02390 0.03338 0.03674 0.03748 Eigenvalues --- 0.03990 0.04280 0.05395 0.05638 0.06130 Eigenvalues --- 0.06160 0.06284 0.06359 0.06677 0.06906 Eigenvalues --- 0.07421 0.08123 0.11832 0.13534 0.13761 Eigenvalues --- 0.14449 0.15667 0.16867 0.33878 0.38966 Eigenvalues --- 0.39016 0.39619 0.39730 0.39809 0.39859 Eigenvalues --- 0.40297 0.40334 0.40505 0.40524 0.45158 Eigenvalues --- 0.48286 0.53631 Eigenvectors required to have negative eigenvalues: R4 R9 D33 D16 R1 1 -0.55480 0.55099 -0.16409 -0.15929 0.15639 R13 R10 R5 D34 D19 1 -0.15546 0.15204 -0.15165 -0.14527 -0.14371 RFO step: Lambda0=1.226027131D-08 Lambda=-2.32410787D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00324682 RMS(Int)= 0.00000594 Iteration 2 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62519 0.00015 0.00000 0.00055 0.00055 2.62574 R2 2.03326 0.00003 0.00000 0.00029 0.00029 2.03356 R3 2.03018 0.00002 0.00000 -0.00012 -0.00012 2.03006 R4 3.82013 -0.00035 0.00000 -0.00885 -0.00885 3.81128 R5 2.62527 0.00009 0.00000 0.00024 0.00024 2.62551 R6 2.03308 0.00007 0.00000 0.00013 0.00013 2.03321 R7 2.03319 0.00004 0.00000 0.00029 0.00029 2.03348 R8 2.03015 0.00003 0.00000 -0.00007 -0.00007 2.03007 R9 3.82007 -0.00037 0.00000 -0.00797 -0.00797 3.81209 R10 2.62493 0.00011 0.00000 0.00104 0.00104 2.62597 R11 2.03330 0.00000 0.00000 0.00017 0.00017 2.03347 R12 2.03019 -0.00001 0.00000 -0.00022 -0.00022 2.02997 R13 2.62452 0.00031 0.00000 0.00151 0.00151 2.62603 R14 2.03322 0.00004 0.00000 -0.00015 -0.00015 2.03307 R15 2.03321 0.00001 0.00000 0.00026 0.00026 2.03348 R16 2.03022 0.00003 0.00000 -0.00016 -0.00016 2.03006 A1 2.07690 -0.00013 0.00000 -0.00199 -0.00199 2.07491 A2 2.07313 0.00026 0.00000 0.00376 0.00376 2.07689 A3 1.77892 -0.00003 0.00000 0.00033 0.00033 1.77925 A4 1.98587 0.00001 0.00000 0.00001 0.00000 1.98587 A5 1.75530 0.00006 0.00000 0.00002 0.00002 1.75532 A6 1.68617 -0.00030 0.00000 -0.00349 -0.00349 1.68268 A7 2.10451 -0.00011 0.00000 -0.00061 -0.00062 2.10390 A8 2.06150 0.00008 0.00000 0.00061 0.00061 2.06211 A9 2.06155 0.00005 0.00000 0.00054 0.00054 2.06209 A10 2.07733 -0.00014 0.00000 -0.00128 -0.00128 2.07605 A11 2.07297 0.00026 0.00000 0.00290 0.00289 2.07586 A12 1.77851 -0.00001 0.00000 -0.00037 -0.00037 1.77814 A13 1.98640 -0.00001 0.00000 -0.00051 -0.00051 1.98589 A14 1.75463 0.00006 0.00000 0.00083 0.00083 1.75546 A15 1.68582 -0.00025 0.00000 -0.00240 -0.00240 1.68342 A16 1.77654 0.00022 0.00000 0.00409 0.00409 1.78063 A17 1.75471 0.00000 0.00000 0.00104 0.00104 1.75576 A18 1.68565 -0.00031 0.00000 -0.00260 -0.00260 1.68304 A19 2.07676 -0.00014 0.00000 -0.00254 -0.00255 2.07421 A20 2.07498 0.00012 0.00000 0.00092 0.00092 2.07590 A21 1.98619 0.00006 0.00000 0.00014 0.00014 1.98633 A22 2.10634 -0.00047 0.00000 -0.00383 -0.00384 2.10251 A23 2.06052 0.00027 0.00000 0.00203 0.00203 2.06255 A24 2.06141 0.00020 0.00000 0.00116 0.00116 2.06258 A25 1.77726 0.00016 0.00000 0.00229 0.00230 1.77956 A26 1.75494 0.00003 0.00000 0.00052 0.00052 1.75546 A27 1.68701 -0.00040 0.00000 -0.00441 -0.00441 1.68260 A28 2.07849 -0.00025 0.00000 -0.00282 -0.00282 2.07567 A29 2.07242 0.00030 0.00000 0.00325 0.00325 2.07567 A30 1.98567 0.00007 0.00000 0.00043 0.00043 1.98610 D1 -3.10141 0.00004 0.00000 0.00219 0.00219 -3.09922 D2 -0.31842 0.00013 0.00000 0.00398 0.00398 -0.31445 D3 0.63095 -0.00025 0.00000 -0.00103 -0.00103 0.62992 D4 -2.86925 -0.00015 0.00000 0.00076 0.00076 -2.86849 D5 -1.19279 0.00003 0.00000 0.00159 0.00159 -1.19120 D6 1.59019 0.00013 0.00000 0.00338 0.00338 1.59357 D7 0.95709 0.00021 0.00000 -0.00118 -0.00118 0.95590 D8 3.10118 0.00014 0.00000 -0.00209 -0.00209 3.09909 D9 -1.16156 0.00012 0.00000 -0.00240 -0.00240 -1.16396 D10 3.10241 0.00009 0.00000 -0.00321 -0.00322 3.09919 D11 -1.03669 0.00002 0.00000 -0.00413 -0.00412 -1.04081 D12 0.98376 0.00000 0.00000 -0.00443 -0.00443 0.97933 D13 -1.16040 0.00004 0.00000 -0.00412 -0.00413 -1.16453 D14 0.98369 -0.00004 0.00000 -0.00504 -0.00503 0.97866 D15 3.00414 -0.00005 0.00000 -0.00534 -0.00534 2.99880 D16 3.09997 0.00004 0.00000 0.00094 0.00094 3.10091 D17 -0.63075 0.00025 0.00000 0.00277 0.00278 -0.62797 D18 1.19226 0.00003 0.00000 0.00071 0.00071 1.19296 D19 0.31699 -0.00006 0.00000 -0.00086 -0.00086 0.31613 D20 2.86946 0.00015 0.00000 0.00097 0.00097 2.87043 D21 -1.59072 -0.00007 0.00000 -0.00110 -0.00110 -1.59181 D22 -0.95659 -0.00029 0.00000 -0.00351 -0.00350 -0.96009 D23 -3.10290 -0.00009 0.00000 -0.00146 -0.00146 -3.10436 D24 1.15997 -0.00006 0.00000 -0.00087 -0.00087 1.15911 D25 -3.10198 -0.00016 0.00000 -0.00229 -0.00229 -3.10427 D26 1.03489 0.00004 0.00000 -0.00025 -0.00025 1.03464 D27 -0.98542 0.00007 0.00000 0.00035 0.00035 -0.98508 D28 1.16051 -0.00010 0.00000 -0.00131 -0.00131 1.15920 D29 -0.98581 0.00010 0.00000 0.00073 0.00073 -0.98507 D30 -3.00612 0.00013 0.00000 0.00133 0.00133 -3.00479 D31 -1.19436 0.00008 0.00000 0.00461 0.00461 -1.18975 D32 1.59080 0.00010 0.00000 0.00289 0.00288 1.59368 D33 -3.10063 -0.00002 0.00000 0.00170 0.00171 -3.09892 D34 -0.31547 0.00001 0.00000 -0.00002 -0.00002 -0.31549 D35 0.62793 -0.00011 0.00000 0.00438 0.00438 0.63231 D36 -2.87010 -0.00008 0.00000 0.00265 0.00265 -2.86744 D37 1.19442 -0.00005 0.00000 -0.00289 -0.00289 1.19153 D38 3.10216 -0.00002 0.00000 -0.00192 -0.00192 3.10024 D39 -0.62904 0.00022 0.00000 -0.00020 -0.00020 -0.62924 D40 -1.59056 -0.00009 0.00000 -0.00134 -0.00133 -1.59189 D41 0.31718 -0.00006 0.00000 -0.00036 -0.00036 0.31682 D42 2.86917 0.00018 0.00000 0.00135 0.00135 2.87052 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.013559 0.001800 NO RMS Displacement 0.003246 0.001200 NO Predicted change in Energy=-1.162291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542557 -1.094993 -1.733293 2 6 0 0.706367 -1.568405 -1.350236 3 6 0 1.865394 -0.962437 -1.819043 4 1 0 0.771051 -2.165049 -0.457235 5 1 0 -1.422568 -1.559193 -1.323272 6 1 0 -0.674516 -0.723128 -2.732465 7 1 0 2.818446 -1.325893 -1.476225 8 1 0 1.882909 -0.580963 -2.823147 9 6 0 -0.608523 0.699290 -0.814685 10 6 0 0.551306 1.306097 -1.281138 11 6 0 1.799031 0.830325 -0.896553 12 1 0 0.488420 1.903521 -2.173661 13 1 0 -1.560162 1.063719 -1.160358 14 1 0 -0.628563 0.319471 0.189941 15 1 0 2.680858 1.294319 -1.302775 16 1 0 1.927168 0.456011 0.102200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389483 0.000000 3 C 2.413121 1.389360 0.000000 4 H 2.121062 1.075926 2.120939 0.000000 5 H 1.076113 2.129126 3.378255 2.434963 0.000000 6 H 1.074264 2.128824 2.709752 3.057036 1.801225 7 H 3.378718 2.129686 1.076072 2.436052 4.250179 8 H 2.708300 2.128088 1.074269 3.056647 3.759353 9 C 2.016840 2.675480 3.144891 3.199286 2.453992 10 C 2.676979 2.879511 2.676270 3.574347 3.479633 11 C 3.144840 2.674630 2.017273 3.197188 4.033681 12 H 3.201238 3.574885 3.199302 4.424846 4.045421 13 H 2.454346 3.478690 4.034057 4.043992 2.631566 14 H 2.388919 2.778176 3.449512 2.924140 2.539613 15 H 4.035413 3.477938 2.454478 4.040981 4.998105 16 H 3.445894 2.774560 2.388930 2.918823 4.160979 6 7 8 9 10 6 H 0.000000 7 H 3.760618 0.000000 8 H 2.562978 1.801208 0.000000 9 C 2.388620 4.035234 3.446766 0.000000 10 C 2.779702 3.479275 2.777040 1.389603 0.000000 11 C 3.449960 2.454487 2.389672 2.412506 1.389634 12 H 2.926426 4.042840 2.922173 2.121385 1.075856 13 H 2.539431 4.998222 4.162281 1.076065 2.128763 14 H 3.103156 4.167157 4.024546 1.074215 2.128285 15 H 4.168050 2.629548 2.542624 3.378212 2.129695 16 H 4.024233 2.541847 3.104018 2.707321 2.128208 11 12 13 14 15 11 C 0.000000 12 H 2.121428 0.000000 13 H 3.377609 2.434900 0.000000 14 H 2.708256 3.056711 1.801413 0.000000 15 H 1.076069 2.436464 4.249672 3.759095 0.000000 16 H 1.074262 3.056931 3.758302 2.560879 1.801323 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 0.974345 -1.207790 -0.255781 2 6 0 1.412550 -0.001140 0.275853 3 6 0 0.976774 1.205329 -0.257862 4 1 0 1.805603 -0.000635 1.277416 5 1 0 1.297597 -2.125916 0.203099 6 1 0 0.820220 -1.284293 -1.316175 7 1 0 1.302450 2.124257 0.197592 8 1 0 0.821370 1.278684 -1.318296 9 6 0 -0.976552 -1.205290 0.255726 10 6 0 -1.413616 0.001945 -0.275833 11 6 0 -0.973493 1.207213 0.257741 12 1 0 -1.807448 0.003260 -1.277014 13 1 0 -1.302497 -2.122656 -0.202656 14 1 0 -0.822994 -1.281091 1.316203 15 1 0 -1.297276 2.127009 -0.197305 16 1 0 -0.817070 1.279780 1.318073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904160 4.0391687 2.4727276 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8037231866 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ogd13\Comp\OGD Chair TS HF321G OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000068 -0.000941 -0.000961 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619316756 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0017 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 -0.000176684 -0.000093162 -0.000006985 2 6 0.000037016 0.000153998 0.000001549 3 6 0.000065769 -0.000157508 -0.000174530 4 1 -0.000012114 0.000016276 -0.000040339 5 1 -0.000031339 0.000023316 -0.000122440 6 1 0.000207747 -0.000110696 -0.000043648 7 1 -0.000005882 0.000007868 -0.000038272 8 1 -0.000108301 -0.000075554 -0.000012970 9 6 -0.000193760 0.000417447 0.000047119 10 6 0.000229952 -0.000668267 0.000004921 11 6 0.000042213 0.000432208 0.000069682 12 1 0.000010269 0.000003437 0.000018296 13 1 -0.000114869 -0.000083708 0.000158405 14 1 0.000100337 0.000048074 0.000034224 15 1 0.000042540 -0.000017507 0.000078768 16 1 -0.000092894 0.000103778 0.000026220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668267 RMS 0.000159055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278848 RMS 0.000084707 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06999 0.00721 0.01311 0.01531 0.01599 Eigenvalues --- 0.01913 0.02475 0.03335 0.03676 0.03752 Eigenvalues --- 0.03995 0.04335 0.05403 0.05639 0.06122 Eigenvalues --- 0.06147 0.06306 0.06359 0.06674 0.06911 Eigenvalues --- 0.07421 0.08968 0.12169 0.13568 0.13765 Eigenvalues --- 0.14608 0.15819 0.17521 0.33917 0.38966 Eigenvalues --- 0.39028 0.39620 0.39730 0.39822 0.39859 Eigenvalues --- 0.40299 0.40340 0.40505 0.40524 0.45161 Eigenvalues --- 0.48327 0.53656 Eigenvectors required to have negative eigenvalues: R4 R9 D33 D16 R1 1 0.56473 -0.54135 0.16066 0.15982 -0.15679 R13 R10 R5 D34 D19 1 0.15414 -0.15288 0.15138 0.14573 0.14339 RFO step: Lambda0=4.142089343D-08 Lambda=-1.06249981D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00250161 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62574 -0.00002 0.00000 -0.00052 -0.00052 2.62523 R2 2.03356 -0.00003 0.00000 -0.00022 -0.00022 2.03334 R3 2.03006 -0.00002 0.00000 -0.00001 -0.00001 2.03005 R4 3.81128 0.00018 0.00000 0.00806 0.00806 3.81933 R5 2.62551 -0.00004 0.00000 -0.00027 -0.00027 2.62524 R6 2.03321 -0.00004 0.00000 -0.00009 -0.00009 2.03311 R7 2.03348 -0.00002 0.00000 -0.00018 -0.00018 2.03330 R8 2.03007 -0.00002 0.00000 -0.00006 -0.00006 2.03001 R9 3.81209 0.00022 0.00000 0.00750 0.00750 3.81960 R10 2.62597 0.00004 0.00000 -0.00069 -0.00069 2.62528 R11 2.03347 0.00002 0.00000 -0.00017 -0.00017 2.03329 R12 2.02997 0.00001 0.00000 0.00003 0.00003 2.03000 R13 2.62603 -0.00019 0.00000 -0.00074 -0.00074 2.62529 R14 2.03307 -0.00001 0.00000 0.00001 0.00001 2.03308 R15 2.03348 0.00000 0.00000 -0.00017 -0.00017 2.03331 R16 2.03006 -0.00002 0.00000 -0.00003 -0.00003 2.03003 A1 2.07491 0.00008 0.00000 0.00242 0.00242 2.07733 A2 2.07689 -0.00015 0.00000 -0.00199 -0.00199 2.07490 A3 1.77925 -0.00001 0.00000 -0.00122 -0.00122 1.77803 A4 1.98587 0.00002 0.00000 0.00045 0.00045 1.98632 A5 1.75532 -0.00002 0.00000 -0.00040 -0.00040 1.75492 A6 1.68268 0.00013 0.00000 0.00000 -0.00001 1.68268 A7 2.10390 0.00000 0.00000 -0.00031 -0.00032 2.10358 A8 2.06211 0.00000 0.00000 0.00049 0.00049 2.06260 A9 2.06209 0.00002 0.00000 0.00035 0.00035 2.06245 A10 2.07605 0.00004 0.00000 0.00104 0.00104 2.07710 A11 2.07586 -0.00009 0.00000 -0.00086 -0.00087 2.07500 A12 1.77814 0.00001 0.00000 -0.00032 -0.00032 1.77782 A13 1.98589 0.00002 0.00000 0.00070 0.00070 1.98659 A14 1.75546 -0.00003 0.00000 -0.00039 -0.00039 1.75507 A15 1.68342 0.00008 0.00000 -0.00089 -0.00089 1.68252 A16 1.78063 -0.00017 0.00000 -0.00272 -0.00272 1.77791 A17 1.75576 -0.00001 0.00000 -0.00090 -0.00089 1.75486 A18 1.68304 0.00016 0.00000 -0.00029 -0.00029 1.68275 A19 2.07421 0.00015 0.00000 0.00278 0.00278 2.07699 A20 2.07590 -0.00008 0.00000 -0.00097 -0.00098 2.07492 A21 1.98633 -0.00005 0.00000 0.00039 0.00039 1.98671 A22 2.10251 0.00028 0.00000 0.00083 0.00083 2.10334 A23 2.06255 -0.00012 0.00000 0.00000 0.00000 2.06255 A24 2.06258 -0.00012 0.00000 0.00015 0.00015 2.06272 A25 1.77956 -0.00017 0.00000 -0.00127 -0.00127 1.77829 A26 1.75546 0.00002 0.00000 -0.00036 -0.00036 1.75510 A27 1.68260 0.00018 0.00000 -0.00036 -0.00036 1.68224 A28 2.07567 0.00010 0.00000 0.00159 0.00160 2.07727 A29 2.07567 -0.00008 0.00000 -0.00083 -0.00083 2.07483 A30 1.98610 -0.00002 0.00000 0.00034 0.00034 1.98644 D1 -3.09922 -0.00009 0.00000 -0.00277 -0.00277 -3.10199 D2 -0.31445 -0.00003 0.00000 -0.00105 -0.00104 -0.31549 D3 0.62992 0.00001 0.00000 -0.00453 -0.00453 0.62539 D4 -2.86849 0.00007 0.00000 -0.00281 -0.00281 -2.87130 D5 -1.19120 -0.00009 0.00000 -0.00305 -0.00305 -1.19425 D6 1.59357 -0.00003 0.00000 -0.00132 -0.00132 1.59225 D7 0.95590 -0.00009 0.00000 0.00325 0.00325 0.95915 D8 3.09909 0.00000 0.00000 0.00495 0.00495 3.10404 D9 -1.16396 -0.00001 0.00000 0.00508 0.00508 -1.15888 D10 3.09919 -0.00001 0.00000 0.00529 0.00529 3.10448 D11 -1.04081 0.00008 0.00000 0.00699 0.00699 -1.03382 D12 0.97933 0.00006 0.00000 0.00712 0.00712 0.98645 D13 -1.16453 0.00003 0.00000 0.00567 0.00567 -1.15886 D14 0.97866 0.00013 0.00000 0.00737 0.00737 0.98603 D15 2.99880 0.00011 0.00000 0.00750 0.00750 3.00630 D16 3.10091 0.00006 0.00000 0.00058 0.00058 3.10148 D17 -0.62797 0.00001 0.00000 0.00241 0.00241 -0.62556 D18 1.19296 0.00008 0.00000 0.00083 0.00083 1.19379 D19 0.31613 0.00001 0.00000 -0.00118 -0.00118 0.31495 D20 2.87043 -0.00004 0.00000 0.00066 0.00066 2.87109 D21 -1.59181 0.00003 0.00000 -0.00092 -0.00092 -1.59274 D22 -0.96009 0.00007 0.00000 0.00156 0.00156 -0.95853 D23 -3.10436 0.00002 0.00000 0.00042 0.00042 -3.10394 D24 1.15911 -0.00001 0.00000 0.00024 0.00024 1.15935 D25 -3.10427 0.00004 0.00000 0.00069 0.00069 -3.10357 D26 1.03464 -0.00001 0.00000 -0.00045 -0.00045 1.03420 D27 -0.98508 -0.00004 0.00000 -0.00063 -0.00063 -0.98570 D28 1.15920 0.00000 0.00000 0.00028 0.00028 1.15949 D29 -0.98507 -0.00005 0.00000 -0.00086 -0.00086 -0.98593 D30 -3.00479 -0.00008 0.00000 -0.00104 -0.00104 -3.00583 D31 -1.18975 -0.00014 0.00000 -0.00423 -0.00423 -1.19398 D32 1.59368 -0.00004 0.00000 -0.00117 -0.00118 1.59250 D33 -3.09892 -0.00007 0.00000 -0.00252 -0.00251 -3.10144 D34 -0.31549 0.00003 0.00000 0.00054 0.00055 -0.31495 D35 0.63231 -0.00009 0.00000 -0.00663 -0.00663 0.62568 D36 -2.86744 0.00001 0.00000 -0.00357 -0.00357 -2.87102 D37 1.19153 0.00012 0.00000 0.00231 0.00231 1.19384 D38 3.10024 0.00007 0.00000 0.00170 0.00170 3.10195 D39 -0.62924 0.00004 0.00000 0.00383 0.00383 -0.62541 D40 -1.59189 0.00002 0.00000 -0.00072 -0.00072 -1.59261 D41 0.31682 -0.00003 0.00000 -0.00132 -0.00132 0.31550 D42 2.87052 -0.00006 0.00000 0.00080 0.00080 2.87132 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.009671 0.001800 NO RMS Displacement 0.002502 0.001200 NO Predicted change in Energy=-5.291653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542187 -1.095991 -1.735052 2 6 0 0.705841 -1.569242 -1.349871 3 6 0 1.865317 -0.964639 -1.818907 4 1 0 0.769571 -2.165509 -0.456610 5 1 0 -1.424299 -1.558883 -1.328389 6 1 0 -0.669806 -0.722568 -2.734201 7 1 0 2.818429 -1.327255 -1.475667 8 1 0 1.882138 -0.583466 -2.823100 9 6 0 -0.608427 0.700989 -0.812374 10 6 0 0.550779 1.305977 -1.281640 11 6 0 1.798919 0.832733 -0.896695 12 1 0 0.486761 1.902359 -2.174784 13 1 0 -1.561668 1.063471 -1.155384 14 1 0 -0.624829 0.319766 0.191803 15 1 0 2.680893 1.295766 -1.303456 16 1 0 1.926630 0.459186 0.102381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389210 0.000000 3 C 2.412542 1.389217 0.000000 4 H 2.121082 1.075877 2.120991 0.000000 5 H 1.075995 2.130273 3.378654 2.437428 0.000000 6 H 1.074258 2.127353 2.706143 3.056355 1.801384 7 H 3.378535 2.130120 1.075977 2.437000 4.251597 8 H 2.706267 2.127400 1.074235 3.056296 3.757409 9 C 2.021104 2.677714 3.147512 3.200353 2.457425 10 C 2.677612 2.880206 2.678126 3.574879 3.480019 11 C 3.146998 2.677624 2.021244 3.200420 4.036746 12 H 3.200344 3.574982 3.201053 4.424891 4.043356 13 H 2.457363 3.480029 4.037043 4.043423 2.631642 14 H 2.392482 2.777732 3.448691 2.922564 2.545478 15 H 4.036709 3.480123 2.457698 4.043603 5.000224 16 H 3.448158 2.777388 2.392150 2.922376 4.165144 6 7 8 9 10 6 H 0.000000 7 H 3.757305 0.000000 8 H 2.557278 1.801510 0.000000 9 C 2.392426 4.036963 3.449023 0.000000 10 C 2.777545 3.480488 2.778239 1.389236 0.000000 11 C 3.448187 2.457673 2.392401 2.412422 1.389243 12 H 2.922472 4.044237 2.923477 2.121058 1.075861 13 H 2.545195 5.000340 4.165751 1.075973 2.130066 14 H 3.106442 4.165232 4.023724 1.074230 2.127369 15 H 4.165080 2.632263 2.545357 3.378542 2.130251 16 H 4.022962 2.544978 3.106050 2.705875 2.127331 11 12 13 14 15 11 C 0.000000 12 H 2.121172 0.000000 13 H 3.378418 2.437001 0.000000 14 H 2.706015 3.056299 1.801576 0.000000 15 H 1.075980 2.437496 4.251495 3.757150 0.000000 16 H 1.074244 3.056379 3.757041 2.556830 1.801432 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 0.974393 -1.208520 -0.256756 2 6 0 1.413081 -0.003422 0.277280 3 6 0 0.980570 1.204013 -0.256534 4 1 0 1.804986 -0.004433 1.279239 5 1 0 1.295538 -2.128994 0.198609 6 1 0 0.819577 -1.280320 -1.317372 7 1 0 1.306174 2.122589 0.199456 8 1 0 0.826255 1.276949 -1.317122 9 6 0 -0.980367 -1.203897 0.256814 10 6 0 -1.413217 0.003299 -0.277319 11 6 0 -0.974478 1.208518 0.256490 12 1 0 -1.805273 0.004025 -1.279201 13 1 0 -1.305896 -2.122617 -0.198929 14 1 0 -0.825980 -1.276417 1.317416 15 1 0 -1.295748 2.128866 -0.199008 16 1 0 -0.819522 1.280405 1.317066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906182 4.0311860 2.4704097 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7316207314 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ogd13\Comp\OGD Chair TS HF321G OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000379 0.000638 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619321966 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0017 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 -0.000071979 0.000108514 -0.000100151 2 6 0.000027357 0.000094438 0.000180371 3 6 -0.000029270 0.000105572 -0.000087019 4 1 -0.000011332 -0.000007733 -0.000009558 5 1 0.000026025 -0.000026544 0.000007659 6 1 0.000023250 -0.000006624 0.000003117 7 1 0.000002272 -0.000012415 -0.000009750 8 1 -0.000012554 -0.000011372 -0.000007393 9 6 -0.000007398 -0.000094718 0.000028233 10 6 0.000048801 -0.000163476 -0.000155030 11 6 0.000027578 -0.000055590 0.000109855 12 1 0.000011737 0.000009149 0.000002893 13 1 -0.000014671 0.000019209 0.000031489 14 1 -0.000000262 0.000003597 0.000004132 15 1 -0.000007277 0.000014741 -0.000007714 16 1 -0.000012278 0.000023251 0.000008866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180371 RMS 0.000060120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113759 RMS 0.000028377 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07003 0.00744 0.01310 0.01530 0.01592 Eigenvalues --- 0.01822 0.02477 0.03325 0.03729 0.03763 Eigenvalues --- 0.03999 0.04368 0.05406 0.05643 0.06049 Eigenvalues --- 0.06144 0.06316 0.06361 0.06673 0.06910 Eigenvalues --- 0.07400 0.09187 0.11024 0.13551 0.13776 Eigenvalues --- 0.14648 0.15909 0.17742 0.33926 0.38966 Eigenvalues --- 0.39028 0.39619 0.39730 0.39822 0.39859 Eigenvalues --- 0.40299 0.40341 0.40505 0.40524 0.45163 Eigenvalues --- 0.48331 0.53646 Eigenvectors required to have negative eigenvalues: R4 R9 D33 D16 R1 1 -0.56049 0.54545 -0.16217 -0.15836 0.15621 R13 R10 R5 D19 D34 1 -0.15424 0.15256 -0.15171 -0.14593 -0.14517 RFO step: Lambda0=8.538422927D-09 Lambda=-7.28896474D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036272 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 0.00001 0.00000 0.00004 0.00004 2.62526 R2 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03332 R3 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.03000 R4 3.81933 -0.00011 0.00000 -0.00041 -0.00041 3.81892 R5 2.62524 0.00001 0.00000 0.00007 0.00007 2.62531 R6 2.03311 0.00000 0.00000 -0.00003 -0.00003 2.03308 R7 2.03330 0.00000 0.00000 0.00001 0.00001 2.03331 R8 2.03001 0.00000 0.00000 -0.00001 -0.00001 2.03000 R9 3.81960 -0.00009 0.00000 -0.00079 -0.00079 3.81881 R10 2.62528 0.00003 0.00000 -0.00002 -0.00002 2.62525 R11 2.03329 0.00001 0.00000 0.00003 0.00003 2.03332 R12 2.03000 0.00000 0.00000 0.00000 0.00000 2.03000 R13 2.62529 -0.00003 0.00000 -0.00003 -0.00003 2.62526 R14 2.03308 0.00000 0.00000 0.00001 0.00001 2.03309 R15 2.03331 0.00000 0.00000 0.00001 0.00001 2.03332 R16 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03001 A1 2.07733 -0.00001 0.00000 -0.00042 -0.00042 2.07691 A2 2.07490 -0.00001 0.00000 0.00012 0.00012 2.07502 A3 1.77803 -0.00003 0.00000 -0.00031 -0.00031 1.77772 A4 1.98632 0.00001 0.00000 0.00032 0.00032 1.98664 A5 1.75492 0.00001 0.00000 0.00037 0.00037 1.75529 A6 1.68268 0.00003 0.00000 -0.00004 -0.00004 1.68263 A7 2.10358 -0.00001 0.00000 -0.00007 -0.00007 2.10351 A8 2.06260 0.00000 0.00000 0.00011 0.00011 2.06271 A9 2.06245 0.00002 0.00000 0.00024 0.00024 2.06269 A10 2.07710 0.00000 0.00000 -0.00010 -0.00010 2.07700 A11 2.07500 -0.00001 0.00000 -0.00012 -0.00012 2.07487 A12 1.77782 -0.00001 0.00000 -0.00019 -0.00019 1.77762 A13 1.98659 0.00000 0.00000 0.00001 0.00001 1.98660 A14 1.75507 -0.00001 0.00000 0.00027 0.00027 1.75534 A15 1.68252 0.00004 0.00000 0.00032 0.00032 1.68285 A16 1.77791 -0.00003 0.00000 -0.00035 -0.00035 1.77756 A17 1.75486 0.00000 0.00000 0.00042 0.00042 1.75529 A18 1.68275 0.00004 0.00000 0.00007 0.00007 1.68282 A19 2.07699 0.00001 0.00000 -0.00005 -0.00005 2.07694 A20 2.07492 -0.00001 0.00000 0.00007 0.00007 2.07500 A21 1.98671 -0.00001 0.00000 -0.00009 -0.00009 1.98662 A22 2.10334 0.00004 0.00000 0.00025 0.00025 2.10359 A23 2.06255 0.00000 0.00000 0.00009 0.00008 2.06263 A24 2.06272 -0.00002 0.00000 -0.00002 -0.00002 2.06270 A25 1.77829 -0.00006 0.00000 -0.00066 -0.00066 1.77763 A26 1.75510 0.00001 0.00000 0.00019 0.00019 1.75529 A27 1.68224 0.00006 0.00000 0.00057 0.00057 1.68281 A28 2.07727 -0.00001 0.00000 -0.00021 -0.00021 2.07706 A29 2.07483 0.00000 0.00000 0.00004 0.00004 2.07488 A30 1.98644 0.00000 0.00000 0.00014 0.00014 1.98658 D1 -3.10199 -0.00004 0.00000 -0.00044 -0.00044 -3.10243 D2 -0.31549 0.00001 0.00000 0.00051 0.00051 -0.31498 D3 0.62539 -0.00003 0.00000 -0.00058 -0.00058 0.62481 D4 -2.87130 0.00001 0.00000 0.00037 0.00037 -2.87093 D5 -1.19425 -0.00005 0.00000 -0.00037 -0.00037 -1.19462 D6 1.59225 0.00000 0.00000 0.00057 0.00057 1.59283 D7 0.95915 0.00000 0.00000 -0.00016 -0.00016 0.95899 D8 3.10404 0.00001 0.00000 -0.00018 -0.00018 3.10385 D9 -1.15888 0.00000 0.00000 -0.00017 -0.00017 -1.15905 D10 3.10448 -0.00002 0.00000 -0.00060 -0.00060 3.10388 D11 -1.03382 -0.00001 0.00000 -0.00062 -0.00062 -1.03444 D12 0.98645 -0.00002 0.00000 -0.00060 -0.00060 0.98584 D13 -1.15886 0.00001 0.00000 -0.00019 -0.00019 -1.15905 D14 0.98603 0.00001 0.00000 -0.00021 -0.00021 0.98582 D15 3.00630 0.00001 0.00000 -0.00020 -0.00020 3.00610 D16 3.10148 0.00004 0.00000 0.00101 0.00101 3.10249 D17 -0.62556 0.00003 0.00000 0.00062 0.00062 -0.62494 D18 1.19379 0.00007 0.00000 0.00085 0.00085 1.19464 D19 0.31495 0.00000 0.00000 0.00008 0.00008 0.31504 D20 2.87109 -0.00002 0.00000 -0.00030 -0.00030 2.87079 D21 -1.59274 0.00002 0.00000 -0.00008 -0.00008 -1.59281 D22 -0.95853 -0.00002 0.00000 -0.00057 -0.00057 -0.95910 D23 -3.10394 0.00000 0.00000 -0.00018 -0.00018 -3.10412 D24 1.15935 -0.00001 0.00000 -0.00052 -0.00052 1.15883 D25 -3.10357 -0.00001 0.00000 -0.00050 -0.00050 -3.10407 D26 1.03420 0.00002 0.00000 -0.00010 -0.00010 1.03409 D27 -0.98570 0.00000 0.00000 -0.00044 -0.00044 -0.98614 D28 1.15949 -0.00002 0.00000 -0.00065 -0.00065 1.15883 D29 -0.98593 0.00001 0.00000 -0.00026 -0.00026 -0.98619 D30 -3.00583 -0.00001 0.00000 -0.00060 -0.00060 -3.00643 D31 -1.19398 -0.00007 0.00000 -0.00067 -0.00067 -1.19465 D32 1.59250 -0.00002 0.00000 0.00031 0.00031 1.59282 D33 -3.10144 -0.00005 0.00000 -0.00093 -0.00093 -3.10237 D34 -0.31495 -0.00001 0.00000 0.00005 0.00005 -0.31490 D35 0.62568 -0.00004 0.00000 -0.00078 -0.00078 0.62490 D36 -2.87102 0.00001 0.00000 0.00020 0.00020 -2.87082 D37 1.19384 0.00005 0.00000 0.00092 0.00092 1.19476 D38 3.10195 0.00003 0.00000 0.00063 0.00063 3.10258 D39 -0.62541 0.00003 0.00000 0.00063 0.00063 -0.62478 D40 -1.59261 0.00001 0.00000 -0.00009 -0.00009 -1.59270 D41 0.31550 -0.00002 0.00000 -0.00038 -0.00038 0.31512 D42 2.87132 -0.00002 0.00000 -0.00037 -0.00037 2.87095 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001179 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-3.601696D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,5) 1.076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0211 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0759 -DE/DX = 0.0 ! ! R7 R(3,7) 1.076 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,11) 2.0212 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R11 R(9,13) 1.076 -DE/DX = 0.0 ! ! R12 R(9,14) 1.0742 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0759 -DE/DX = 0.0 ! ! R15 R(11,15) 1.076 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.0225 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.883 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8734 -DE/DX = 0.0 ! ! A4 A(5,1,6) 113.8076 -DE/DX = 0.0 ! ! A5 A(5,1,9) 100.5496 -DE/DX = 0.0 ! ! A6 A(6,1,9) 96.4102 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5262 -DE/DX = 0.0 ! ! A8 A(1,2,4) 118.1784 -DE/DX = 0.0 ! ! A9 A(3,2,4) 118.1694 -DE/DX = 0.0 ! ! A10 A(2,3,7) 119.0089 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.8886 -DE/DX = 0.0 ! ! A12 A(2,3,11) 101.8614 -DE/DX = 0.0 ! ! A13 A(7,3,8) 113.8232 -DE/DX = 0.0 ! ! A14 A(7,3,11) 100.5582 -DE/DX = 0.0 ! ! A15 A(8,3,11) 96.4015 -DE/DX = 0.0 ! ! A16 A(1,9,10) 101.8668 -DE/DX = 0.0 ! ! A17 A(1,9,13) 100.5463 -DE/DX = 0.0 ! ! A18 A(1,9,14) 96.4147 -DE/DX = 0.0 ! ! A19 A(10,9,13) 119.0026 -DE/DX = 0.0 ! ! A20 A(10,9,14) 118.8844 -DE/DX = 0.0 ! ! A21 A(13,9,14) 113.8302 -DE/DX = 0.0 ! ! A22 A(9,10,11) 120.5124 -DE/DX = 0.0 ! ! A23 A(9,10,12) 118.1752 -DE/DX = 0.0 ! ! A24 A(11,10,12) 118.1852 -DE/DX = 0.0 ! ! A25 A(3,11,10) 101.8885 -DE/DX = -0.0001 ! ! A26 A(3,11,15) 100.5598 -DE/DX = 0.0 ! ! A27 A(3,11,16) 96.3852 -DE/DX = 0.0001 ! ! A28 A(10,11,15) 119.0187 -DE/DX = 0.0 ! ! A29 A(10,11,16) 118.8792 -DE/DX = 0.0 ! ! A30 A(15,11,16) 113.8145 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.7309 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -18.0763 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 35.832 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -164.5134 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) -68.4253 -DE/DX = 0.0 ! ! D6 D(9,1,2,4) 91.2292 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 54.9553 -DE/DX = 0.0 ! ! D8 D(2,1,9,13) 177.8483 -DE/DX = 0.0 ! ! D9 D(2,1,9,14) -66.3988 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 177.8734 -DE/DX = 0.0 ! ! D11 D(5,1,9,13) -59.2337 -DE/DX = 0.0 ! ! D12 D(5,1,9,14) 56.5193 -DE/DX = 0.0 ! ! D13 D(6,1,9,10) -66.3977 -DE/DX = 0.0 ! ! D14 D(6,1,9,13) 56.4952 -DE/DX = 0.0 ! ! D15 D(6,1,9,14) 172.2482 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 177.7018 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -35.8421 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 68.3993 -DE/DX = 0.0001 ! ! D19 D(4,2,3,7) 18.0455 -DE/DX = 0.0 ! ! D20 D(4,2,3,8) 164.5016 -DE/DX = 0.0 ! ! D21 D(4,2,3,11) -91.257 -DE/DX = 0.0 ! ! D22 D(2,3,11,10) -54.9195 -DE/DX = 0.0 ! ! D23 D(2,3,11,15) -177.8427 -DE/DX = 0.0 ! ! D24 D(2,3,11,16) 66.4256 -DE/DX = 0.0 ! ! D25 D(7,3,11,10) -177.8217 -DE/DX = 0.0 ! ! D26 D(7,3,11,15) 59.2551 -DE/DX = 0.0 ! ! D27 D(7,3,11,16) -56.4767 -DE/DX = 0.0 ! ! D28 D(8,3,11,10) 66.4336 -DE/DX = 0.0 ! ! D29 D(8,3,11,15) -56.4896 -DE/DX = 0.0 ! ! D30 D(8,3,11,16) -172.2213 -DE/DX = 0.0 ! ! D31 D(1,9,10,11) -68.4102 -DE/DX = -0.0001 ! ! D32 D(1,9,10,12) 91.2438 -DE/DX = 0.0 ! ! D33 D(13,9,10,11) -177.6992 -DE/DX = -0.0001 ! ! D34 D(13,9,10,12) -18.0452 -DE/DX = 0.0 ! ! D35 D(14,9,10,11) 35.8488 -DE/DX = 0.0 ! ! D36 D(14,9,10,12) -164.4972 -DE/DX = 0.0 ! ! D37 D(9,10,11,3) 68.4021 -DE/DX = 0.0001 ! ! D38 D(9,10,11,15) 177.7286 -DE/DX = 0.0 ! ! D39 D(9,10,11,16) -35.8333 -DE/DX = 0.0 ! ! D40 D(12,10,11,3) -91.2499 -DE/DX = 0.0 ! ! D41 D(12,10,11,15) 18.0765 -DE/DX = 0.0 ! ! D42 D(12,10,11,16) 164.5147 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542187 -1.095991 -1.735052 2 6 0 0.705841 -1.569242 -1.349871 3 6 0 1.865317 -0.964639 -1.818907 4 1 0 0.769571 -2.165509 -0.456610 5 1 0 -1.424299 -1.558883 -1.328389 6 1 0 -0.669806 -0.722568 -2.734201 7 1 0 2.818429 -1.327255 -1.475667 8 1 0 1.882138 -0.583466 -2.823100 9 6 0 -0.608427 0.700989 -0.812374 10 6 0 0.550779 1.305977 -1.281640 11 6 0 1.798919 0.832733 -0.896695 12 1 0 0.486761 1.902359 -2.174784 13 1 0 -1.561668 1.063471 -1.155384 14 1 0 -0.624829 0.319766 0.191803 15 1 0 2.680893 1.295766 -1.303456 16 1 0 1.926630 0.459186 0.102381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389210 0.000000 3 C 2.412542 1.389217 0.000000 4 H 2.121082 1.075877 2.120991 0.000000 5 H 1.075995 2.130273 3.378654 2.437428 0.000000 6 H 1.074258 2.127353 2.706143 3.056355 1.801384 7 H 3.378535 2.130120 1.075977 2.437000 4.251597 8 H 2.706267 2.127400 1.074235 3.056296 3.757409 9 C 2.021104 2.677714 3.147512 3.200353 2.457425 10 C 2.677612 2.880206 2.678126 3.574879 3.480019 11 C 3.146998 2.677624 2.021244 3.200420 4.036746 12 H 3.200344 3.574982 3.201053 4.424891 4.043356 13 H 2.457363 3.480029 4.037043 4.043423 2.631642 14 H 2.392482 2.777732 3.448691 2.922564 2.545478 15 H 4.036709 3.480123 2.457698 4.043603 5.000224 16 H 3.448158 2.777388 2.392150 2.922376 4.165144 6 7 8 9 10 6 H 0.000000 7 H 3.757305 0.000000 8 H 2.557278 1.801510 0.000000 9 C 2.392426 4.036963 3.449023 0.000000 10 C 2.777545 3.480488 2.778239 1.389236 0.000000 11 C 3.448187 2.457673 2.392401 2.412422 1.389243 12 H 2.922472 4.044237 2.923477 2.121058 1.075861 13 H 2.545195 5.000340 4.165751 1.075973 2.130066 14 H 3.106442 4.165232 4.023724 1.074230 2.127369 15 H 4.165080 2.632263 2.545357 3.378542 2.130251 16 H 4.022962 2.544978 3.106050 2.705875 2.127331 11 12 13 14 15 11 C 0.000000 12 H 2.121172 0.000000 13 H 3.378418 2.437001 0.000000 14 H 2.706015 3.056299 1.801576 0.000000 15 H 1.075980 2.437496 4.251495 3.757150 0.000000 16 H 1.074244 3.056379 3.757041 2.556830 1.801432 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 0.974393 -1.208520 -0.256756 2 6 0 1.413081 -0.003422 0.277280 3 6 0 0.980570 1.204013 -0.256534 4 1 0 1.804986 -0.004433 1.279239 5 1 0 1.295538 -2.128994 0.198609 6 1 0 0.819577 -1.280320 -1.317372 7 1 0 1.306174 2.122589 0.199456 8 1 0 0.826255 1.276949 -1.317122 9 6 0 -0.980367 -1.203897 0.256814 10 6 0 -1.413217 0.003299 -0.277319 11 6 0 -0.974478 1.208518 0.256490 12 1 0 -1.805273 0.004025 -1.279201 13 1 0 -1.305896 -2.122617 -0.198929 14 1 0 -0.825980 -1.276417 1.317416 15 1 0 -1.295748 2.128866 -0.199008 16 1 0 -0.819522 1.280405 1.317066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906182 4.0311860 2.4704097 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15039 Alpha occ. eigenvalues -- -11.15037 -1.10046 -1.03230 -0.95517 -0.87209 Alpha occ. eigenvalues -- -0.76462 -0.74760 -0.65468 -0.63087 -0.60681 Alpha occ. eigenvalues -- -0.57230 -0.52887 -0.50791 -0.50745 -0.50307 Alpha occ. eigenvalues -- -0.47895 -0.33694 -0.28121 Alpha virt. eigenvalues -- 0.14419 0.20652 0.28002 0.28793 0.30968 Alpha virt. eigenvalues -- 0.32792 0.33097 0.34109 0.37753 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41870 0.53027 0.53986 Alpha virt. eigenvalues -- 0.57306 0.57368 0.87998 0.88823 0.89374 Alpha virt. eigenvalues -- 0.93598 0.97953 0.98268 1.06951 1.07129 Alpha virt. eigenvalues -- 1.07493 1.09161 1.12133 1.14683 1.20023 Alpha virt. eigenvalues -- 1.26111 1.28957 1.29579 1.31538 1.33176 Alpha virt. eigenvalues -- 1.34296 1.38369 1.40625 1.41961 1.43375 Alpha virt. eigenvalues -- 1.45961 1.48833 1.61274 1.62720 1.67668 Alpha virt. eigenvalues -- 1.77713 1.95798 2.00003 2.28276 2.30732 Alpha virt. eigenvalues -- 2.75344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372777 0.438427 -0.112740 -0.042405 0.387639 0.397050 2 C 0.438427 5.303266 0.438478 0.407680 -0.044469 -0.049727 3 C -0.112740 0.438478 5.372721 -0.042420 0.003382 0.000556 4 H -0.042405 0.407680 -0.042420 0.468828 -0.002380 0.002276 5 H 0.387639 -0.044469 0.003382 -0.002380 0.471800 -0.024095 6 H 0.397050 -0.049727 0.000556 0.002276 -0.024095 0.474412 7 H 0.003384 -0.044503 0.387649 -0.002382 -0.000062 -0.000042 8 H 0.000558 -0.049715 0.397049 0.002276 -0.000042 0.001852 9 C 0.093430 -0.055639 -0.018459 0.000216 -0.010554 -0.020970 10 C -0.055662 -0.052454 -0.055583 0.000009 0.001081 -0.006369 11 C -0.018480 -0.055654 0.093353 0.000218 0.000187 0.000461 12 H 0.000218 0.000008 0.000216 0.000004 -0.000016 0.000397 13 H -0.010555 0.001082 0.000187 -0.000016 -0.000289 -0.000563 14 H -0.020971 -0.006371 0.000460 0.000397 -0.000563 0.000958 15 H 0.000187 0.001080 -0.010541 -0.000016 0.000000 -0.000011 16 H 0.000461 -0.006377 -0.020989 0.000397 -0.000011 -0.000005 7 8 9 10 11 12 1 C 0.003384 0.000558 0.093430 -0.055662 -0.018480 0.000218 2 C -0.044503 -0.049715 -0.055639 -0.052454 -0.055654 0.000008 3 C 0.387649 0.397049 -0.018459 -0.055583 0.093353 0.000216 4 H -0.002382 0.002276 0.000216 0.000009 0.000218 0.000004 5 H -0.000062 -0.000042 -0.010554 0.001081 0.000187 -0.000016 6 H -0.000042 0.001852 -0.020970 -0.006369 0.000461 0.000397 7 H 0.471809 -0.024081 0.000187 0.001080 -0.010538 -0.000016 8 H -0.024081 0.474350 0.000460 -0.006363 -0.020965 0.000396 9 C 0.000187 0.000460 5.372792 0.438403 -0.112786 -0.042412 10 C 0.001080 -0.006363 0.438403 5.303270 0.438496 0.407685 11 C -0.010538 -0.020965 -0.112786 0.438496 5.372744 -0.042390 12 H -0.000016 0.000396 -0.042412 0.407685 -0.042390 0.468800 13 H 0.000000 -0.000011 0.387643 -0.044506 0.003386 -0.002381 14 H -0.000011 -0.000005 0.397055 -0.049717 0.000557 0.002275 15 H -0.000288 -0.000565 0.003384 -0.044472 0.387643 -0.002379 16 H -0.000564 0.000959 0.000557 -0.049733 0.397057 0.002275 13 14 15 16 1 C -0.010555 -0.020971 0.000187 0.000461 2 C 0.001082 -0.006371 0.001080 -0.006377 3 C 0.000187 0.000460 -0.010541 -0.020989 4 H -0.000016 0.000397 -0.000016 0.000397 5 H -0.000289 -0.000563 0.000000 -0.000011 6 H -0.000563 0.000958 -0.000011 -0.000005 7 H 0.000000 -0.000011 -0.000288 -0.000564 8 H -0.000011 -0.000005 -0.000565 0.000959 9 C 0.387643 0.397055 0.003384 0.000557 10 C -0.044506 -0.049717 -0.044472 -0.049733 11 C 0.003386 0.000557 0.387643 0.397057 12 H -0.002381 0.002275 -0.002379 0.002275 13 H 0.471804 -0.024069 -0.000062 -0.000042 14 H -0.024069 0.474346 -0.000042 0.001853 15 H -0.000062 -0.000042 0.471803 -0.024090 16 H -0.000042 0.001853 -0.024090 0.474420 Mulliken charges: 1 1 C -0.433320 2 C -0.225112 3 C -0.433320 4 H 0.207319 5 H 0.218393 6 H 0.223821 7 H 0.218377 8 H 0.223847 9 C -0.433308 10 C -0.225165 11 C -0.433291 12 H 0.207320 13 H 0.218393 14 H 0.223848 15 H 0.218368 16 H 0.223831 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008893 2 C -0.017794 3 C 0.008904 9 C 0.008933 10 C -0.017845 11 C 0.008908 Electronic spatial extent (au): = 570.0650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0004 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3744 YY= -35.6404 ZZ= -36.8783 XY= 0.0222 XZ= 2.0286 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4100 YY= 3.3240 ZZ= 2.0861 XY= 0.0222 XZ= 2.0286 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0011 ZZZ= 0.0001 XYY= 0.0013 XXY= -0.0001 XXZ= -0.0017 XZZ= 0.0002 YZZ= -0.0001 YYZ= -0.0010 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.9119 YYYY= -308.2601 ZZZZ= -86.4711 XXXY= 0.1507 XXXZ= 13.2594 YYYX= 0.0412 YYYZ= -0.0249 ZZZX= 2.6575 ZZZY= -0.0081 XXYY= -111.5433 XXZZ= -73.5036 YYZZ= -68.8192 XXYZ= -0.0109 YYXZ= 4.0320 ZZXY= 0.0091 N-N= 2.317316207314D+02 E-N=-1.001803109061D+03 KE= 2.312259344891D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RHF|3-21G|C6H10|OGD13|01-Feb-2016|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-0.5421866855,-1.0959911614, -1.7350522038|C,0.7058409433,-1.5692420618,-1.3498714354|C,1.865316630 2,-0.9646385656,-1.8189067903|H,0.7695705011,-2.1655091261,-0.45660975 43|H,-1.4242986738,-1.5588825115,-1.3283892685|H,-0.6698062813,-0.7225 684419,-2.7342007886|H,2.8184287018,-1.3272552761,-1.4756667514|H,1.88 21380394,-0.5834659362,-2.8231003176|C,-0.6084265841,0.7009891202,-0.8 123741485|C,0.5507786056,1.3059769606,-1.281639642|C,1.798918864,0.832 7326657,-0.8966947428|H,0.4867610607,1.9023594002,-2.1747839569|H,-1.5 616682091,1.0634709466,-1.1553835576|H,-0.6248289655,0.3197660703,0.19 18026604|H,2.680893256,1.2957655096,-1.3034558964|H,1.9266302673,0.459 1857775,0.1023811936||Version=EM64W-G09RevD.01|State=1-A|HF=-231.61932 2|RMSD=4.725e-009|RMSF=6.012e-005|Dipole=-0.0001452,-0.0001187,-0.0000 022|Quadrupole=2.4621854,-3.120385,0.6581996,0.2164702,0.0759554,-2.53 99902|PG=C01 [X(C6H10)]||@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 01 16:42:53 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-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; 10/13=10,15=4/2; 11/6=3,8=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: "\\icnas3.cc.ic.ac.uk\ogd13\Comp\OGD Chair TS HF321G OptFreq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5421866855,-1.0959911614,-1.7350522038 C,0,0.7058409433,-1.5692420618,-1.3498714354 C,0,1.8653166302,-0.9646385656,-1.8189067903 H,0,0.7695705011,-2.1655091261,-0.4566097543 H,0,-1.4242986738,-1.5588825115,-1.3283892685 H,0,-0.6698062813,-0.7225684419,-2.7342007886 H,0,2.8184287018,-1.3272552761,-1.4756667514 H,0,1.8821380394,-0.5834659362,-2.8231003176 C,0,-0.6084265841,0.7009891202,-0.8123741485 C,0,0.5507786056,1.3059769606,-1.281639642 C,0,1.798918864,0.8327326657,-0.8966947428 H,0,0.4867610607,1.9023594002,-2.1747839569 H,0,-1.5616682091,1.0634709466,-1.1553835576 H,0,-0.6248289655,0.3197660703,0.1918026604 H,0,2.680893256,1.2957655096,-1.3034558964 H,0,1.9266302673,0.4591857775,0.1023811936 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0211 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.0212 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3892 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.0225 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.883 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 101.8734 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 113.8076 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 100.5496 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 96.4102 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5262 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 118.1784 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 118.1694 calculate D2E/DX2 analytically ! ! A10 A(2,3,7) 119.0089 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.8886 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 101.8614 calculate D2E/DX2 analytically ! ! A13 A(7,3,8) 113.8232 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 100.5582 calculate D2E/DX2 analytically ! ! A15 A(8,3,11) 96.4015 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 101.8668 calculate D2E/DX2 analytically ! ! A17 A(1,9,13) 100.5463 calculate D2E/DX2 analytically ! ! A18 A(1,9,14) 96.4147 calculate D2E/DX2 analytically ! ! A19 A(10,9,13) 119.0026 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 118.8844 calculate D2E/DX2 analytically ! ! A21 A(13,9,14) 113.8302 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 120.5124 calculate D2E/DX2 analytically ! ! A23 A(9,10,12) 118.1752 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 118.1852 calculate D2E/DX2 analytically ! ! A25 A(3,11,10) 101.8885 calculate D2E/DX2 analytically ! ! A26 A(3,11,15) 100.5598 calculate D2E/DX2 analytically ! ! A27 A(3,11,16) 96.3852 calculate D2E/DX2 analytically ! ! A28 A(10,11,15) 119.0187 calculate D2E/DX2 analytically ! ! A29 A(10,11,16) 118.8792 calculate D2E/DX2 analytically ! ! A30 A(15,11,16) 113.8145 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -177.7309 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -18.0763 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 35.832 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -164.5134 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) -68.4253 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,4) 91.2292 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 54.9553 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,13) 177.8483 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,14) -66.3988 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 177.8734 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,13) -59.2337 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,14) 56.5193 calculate D2E/DX2 analytically ! ! D13 D(6,1,9,10) -66.3977 calculate D2E/DX2 analytically ! ! D14 D(6,1,9,13) 56.4952 calculate D2E/DX2 analytically ! ! D15 D(6,1,9,14) 172.2482 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) 177.7018 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -35.8421 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) 68.3993 calculate D2E/DX2 analytically ! ! D19 D(4,2,3,7) 18.0455 calculate D2E/DX2 analytically ! ! D20 D(4,2,3,8) 164.5016 calculate D2E/DX2 analytically ! ! D21 D(4,2,3,11) -91.257 calculate D2E/DX2 analytically ! ! D22 D(2,3,11,10) -54.9195 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,15) -177.8427 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,16) 66.4256 calculate D2E/DX2 analytically ! ! D25 D(7,3,11,10) -177.8217 calculate D2E/DX2 analytically ! ! D26 D(7,3,11,15) 59.2551 calculate D2E/DX2 analytically ! ! D27 D(7,3,11,16) -56.4767 calculate D2E/DX2 analytically ! ! D28 D(8,3,11,10) 66.4336 calculate D2E/DX2 analytically ! ! D29 D(8,3,11,15) -56.4896 calculate D2E/DX2 analytically ! ! D30 D(8,3,11,16) -172.2213 calculate D2E/DX2 analytically ! ! D31 D(1,9,10,11) -68.4102 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,12) 91.2438 calculate D2E/DX2 analytically ! ! D33 D(13,9,10,11) -177.6992 calculate D2E/DX2 analytically ! ! D34 D(13,9,10,12) -18.0452 calculate D2E/DX2 analytically ! ! D35 D(14,9,10,11) 35.8488 calculate D2E/DX2 analytically ! ! D36 D(14,9,10,12) -164.4972 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,3) 68.4021 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,15) 177.7286 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,16) -35.8333 calculate D2E/DX2 analytically ! ! D40 D(12,10,11,3) -91.2499 calculate D2E/DX2 analytically ! ! D41 D(12,10,11,15) 18.0765 calculate D2E/DX2 analytically ! ! D42 D(12,10,11,16) 164.5147 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542187 -1.095991 -1.735052 2 6 0 0.705841 -1.569242 -1.349871 3 6 0 1.865317 -0.964639 -1.818907 4 1 0 0.769571 -2.165509 -0.456610 5 1 0 -1.424299 -1.558883 -1.328389 6 1 0 -0.669806 -0.722568 -2.734201 7 1 0 2.818429 -1.327255 -1.475667 8 1 0 1.882138 -0.583466 -2.823100 9 6 0 -0.608427 0.700989 -0.812374 10 6 0 0.550779 1.305977 -1.281640 11 6 0 1.798919 0.832733 -0.896695 12 1 0 0.486761 1.902359 -2.174784 13 1 0 -1.561668 1.063471 -1.155384 14 1 0 -0.624829 0.319766 0.191803 15 1 0 2.680893 1.295766 -1.303456 16 1 0 1.926630 0.459186 0.102381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389210 0.000000 3 C 2.412542 1.389217 0.000000 4 H 2.121082 1.075877 2.120991 0.000000 5 H 1.075995 2.130273 3.378654 2.437428 0.000000 6 H 1.074258 2.127353 2.706143 3.056355 1.801384 7 H 3.378535 2.130120 1.075977 2.437000 4.251597 8 H 2.706267 2.127400 1.074235 3.056296 3.757409 9 C 2.021104 2.677714 3.147512 3.200353 2.457425 10 C 2.677612 2.880206 2.678126 3.574879 3.480019 11 C 3.146998 2.677624 2.021244 3.200420 4.036746 12 H 3.200344 3.574982 3.201053 4.424891 4.043356 13 H 2.457363 3.480029 4.037043 4.043423 2.631642 14 H 2.392482 2.777732 3.448691 2.922564 2.545478 15 H 4.036709 3.480123 2.457698 4.043603 5.000224 16 H 3.448158 2.777388 2.392150 2.922376 4.165144 6 7 8 9 10 6 H 0.000000 7 H 3.757305 0.000000 8 H 2.557278 1.801510 0.000000 9 C 2.392426 4.036963 3.449023 0.000000 10 C 2.777545 3.480488 2.778239 1.389236 0.000000 11 C 3.448187 2.457673 2.392401 2.412422 1.389243 12 H 2.922472 4.044237 2.923477 2.121058 1.075861 13 H 2.545195 5.000340 4.165751 1.075973 2.130066 14 H 3.106442 4.165232 4.023724 1.074230 2.127369 15 H 4.165080 2.632263 2.545357 3.378542 2.130251 16 H 4.022962 2.544978 3.106050 2.705875 2.127331 11 12 13 14 15 11 C 0.000000 12 H 2.121172 0.000000 13 H 3.378418 2.437001 0.000000 14 H 2.706015 3.056299 1.801576 0.000000 15 H 1.075980 2.437496 4.251495 3.757150 0.000000 16 H 1.074244 3.056379 3.757041 2.556830 1.801432 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 0.974393 -1.208520 -0.256756 2 6 0 1.413081 -0.003422 0.277280 3 6 0 0.980570 1.204013 -0.256534 4 1 0 1.804986 -0.004433 1.279239 5 1 0 1.295538 -2.128994 0.198609 6 1 0 0.819577 -1.280320 -1.317372 7 1 0 1.306174 2.122589 0.199456 8 1 0 0.826255 1.276949 -1.317122 9 6 0 -0.980367 -1.203897 0.256814 10 6 0 -1.413217 0.003299 -0.277319 11 6 0 -0.974478 1.208518 0.256490 12 1 0 -1.805273 0.004025 -1.279201 13 1 0 -1.305896 -2.122617 -0.198929 14 1 0 -0.825980 -1.276417 1.317416 15 1 0 -1.295748 2.128866 -0.199008 16 1 0 -0.819522 1.280405 1.317066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906182 4.0311860 2.4704097 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7316207314 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ogd13\Comp\OGD Chair TS HF321G OptFreq.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=4724635. 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(RHF) = -231.619321966 A.U. after 1 cycles NFock= 1 Conv=0.78D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.17D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.80D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.94D-10 5.58D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.69D-11 2.32D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.33D-12 4.95D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.63D-14 7.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-03 1.54D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.57D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 299 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15039 Alpha occ. eigenvalues -- -11.15037 -1.10046 -1.03230 -0.95517 -0.87209 Alpha occ. eigenvalues -- -0.76462 -0.74760 -0.65468 -0.63087 -0.60681 Alpha occ. eigenvalues -- -0.57230 -0.52887 -0.50791 -0.50745 -0.50307 Alpha occ. eigenvalues -- -0.47895 -0.33694 -0.28121 Alpha virt. eigenvalues -- 0.14419 0.20652 0.28002 0.28793 0.30968 Alpha virt. eigenvalues -- 0.32792 0.33097 0.34109 0.37753 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41870 0.53027 0.53986 Alpha virt. eigenvalues -- 0.57306 0.57368 0.87998 0.88823 0.89374 Alpha virt. eigenvalues -- 0.93598 0.97953 0.98268 1.06951 1.07129 Alpha virt. eigenvalues -- 1.07493 1.09161 1.12133 1.14683 1.20023 Alpha virt. eigenvalues -- 1.26111 1.28957 1.29579 1.31538 1.33176 Alpha virt. eigenvalues -- 1.34296 1.38369 1.40625 1.41961 1.43375 Alpha virt. eigenvalues -- 1.45961 1.48833 1.61274 1.62720 1.67668 Alpha virt. eigenvalues -- 1.77713 1.95798 2.00003 2.28276 2.30732 Alpha virt. eigenvalues -- 2.75344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372777 0.438427 -0.112740 -0.042405 0.387639 0.397050 2 C 0.438427 5.303266 0.438478 0.407680 -0.044469 -0.049727 3 C -0.112740 0.438478 5.372721 -0.042420 0.003382 0.000556 4 H -0.042405 0.407680 -0.042420 0.468828 -0.002380 0.002276 5 H 0.387639 -0.044469 0.003382 -0.002380 0.471800 -0.024095 6 H 0.397050 -0.049727 0.000556 0.002276 -0.024095 0.474412 7 H 0.003384 -0.044503 0.387649 -0.002382 -0.000062 -0.000042 8 H 0.000558 -0.049715 0.397049 0.002276 -0.000042 0.001852 9 C 0.093430 -0.055639 -0.018459 0.000216 -0.010554 -0.020970 10 C -0.055662 -0.052454 -0.055583 0.000009 0.001081 -0.006369 11 C -0.018480 -0.055654 0.093353 0.000218 0.000187 0.000461 12 H 0.000218 0.000008 0.000216 0.000004 -0.000016 0.000397 13 H -0.010555 0.001082 0.000187 -0.000016 -0.000289 -0.000563 14 H -0.020971 -0.006371 0.000460 0.000397 -0.000563 0.000958 15 H 0.000187 0.001080 -0.010541 -0.000016 0.000000 -0.000011 16 H 0.000461 -0.006377 -0.020989 0.000397 -0.000011 -0.000005 7 8 9 10 11 12 1 C 0.003384 0.000558 0.093430 -0.055662 -0.018480 0.000218 2 C -0.044503 -0.049715 -0.055639 -0.052454 -0.055654 0.000008 3 C 0.387649 0.397049 -0.018459 -0.055583 0.093353 0.000216 4 H -0.002382 0.002276 0.000216 0.000009 0.000218 0.000004 5 H -0.000062 -0.000042 -0.010554 0.001081 0.000187 -0.000016 6 H -0.000042 0.001852 -0.020970 -0.006369 0.000461 0.000397 7 H 0.471809 -0.024081 0.000187 0.001080 -0.010538 -0.000016 8 H -0.024081 0.474350 0.000460 -0.006363 -0.020965 0.000396 9 C 0.000187 0.000460 5.372792 0.438403 -0.112786 -0.042412 10 C 0.001080 -0.006363 0.438403 5.303270 0.438496 0.407685 11 C -0.010538 -0.020965 -0.112786 0.438496 5.372744 -0.042390 12 H -0.000016 0.000396 -0.042412 0.407685 -0.042390 0.468800 13 H 0.000000 -0.000011 0.387643 -0.044506 0.003386 -0.002381 14 H -0.000011 -0.000005 0.397055 -0.049717 0.000557 0.002275 15 H -0.000288 -0.000565 0.003384 -0.044472 0.387643 -0.002379 16 H -0.000564 0.000959 0.000557 -0.049733 0.397057 0.002275 13 14 15 16 1 C -0.010555 -0.020971 0.000187 0.000461 2 C 0.001082 -0.006371 0.001080 -0.006377 3 C 0.000187 0.000460 -0.010541 -0.020989 4 H -0.000016 0.000397 -0.000016 0.000397 5 H -0.000289 -0.000563 0.000000 -0.000011 6 H -0.000563 0.000958 -0.000011 -0.000005 7 H 0.000000 -0.000011 -0.000288 -0.000564 8 H -0.000011 -0.000005 -0.000565 0.000959 9 C 0.387643 0.397055 0.003384 0.000557 10 C -0.044506 -0.049717 -0.044472 -0.049733 11 C 0.003386 0.000557 0.387643 0.397057 12 H -0.002381 0.002275 -0.002379 0.002275 13 H 0.471804 -0.024069 -0.000062 -0.000042 14 H -0.024069 0.474346 -0.000042 0.001853 15 H -0.000062 -0.000042 0.471803 -0.024090 16 H -0.000042 0.001853 -0.024090 0.474420 Mulliken charges: 1 1 C -0.433320 2 C -0.225112 3 C -0.433320 4 H 0.207319 5 H 0.218393 6 H 0.223821 7 H 0.218377 8 H 0.223847 9 C -0.433308 10 C -0.225165 11 C -0.433291 12 H 0.207320 13 H 0.218393 14 H 0.223848 15 H 0.218368 16 H 0.223831 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008893 2 C -0.017794 3 C 0.008904 9 C 0.008933 10 C -0.017845 11 C 0.008908 APT charges: 1 1 C 0.084018 2 C -0.211999 3 C 0.084068 4 H 0.027389 5 H 0.017925 6 H -0.009706 7 H 0.017909 8 H -0.009660 9 C 0.084212 10 C -0.212111 11 C 0.084104 12 H 0.027420 13 H 0.017898 14 H -0.009675 15 H 0.017912 16 H -0.009704 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092237 2 C -0.184610 3 C 0.092317 9 C 0.092435 10 C -0.184691 11 C 0.092312 Electronic spatial extent (au): = 570.0650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0004 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3744 YY= -35.6404 ZZ= -36.8783 XY= 0.0222 XZ= 2.0286 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4100 YY= 3.3240 ZZ= 2.0861 XY= 0.0222 XZ= 2.0286 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0011 ZZZ= 0.0001 XYY= 0.0013 XXY= -0.0001 XXZ= -0.0017 XZZ= 0.0002 YZZ= -0.0001 YYZ= -0.0010 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.9119 YYYY= -308.2601 ZZZZ= -86.4711 XXXY= 0.1507 XXXZ= 13.2594 YYYX= 0.0412 YYYZ= -0.0249 ZZZX= 2.6575 ZZZY= -0.0081 XXYY= -111.5433 XXZZ= -73.5036 YYZZ= -68.8192 XXYZ= -0.0109 YYXZ= 4.0320 ZZXY= 0.0091 N-N= 2.317316207314D+02 E-N=-1.001803109039D+03 KE= 2.312259344813D+02 Exact polarizability: 64.181 0.022 70.957 5.797 -0.014 49.757 Approx polarizability: 63.887 0.019 69.213 7.394 -0.018 45.865 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 --- -817.8659 -4.8790 -0.0009 -0.0006 0.0004 6.1896 Low frequencies --- 6.7813 209.3253 395.4424 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0263194 2.5487007 0.4527635 Diagonal vibrational hyperpolarizability: 0.0058208 -0.0170156 0.0010448 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 -- -817.8659 209.3253 395.4424 Red. masses -- 9.8752 2.2191 6.7606 Frc consts -- 3.8919 0.0573 0.6229 IR Inten -- 5.8352 1.5647 0.0000 Raman Activ -- 0.0000 0.0000 16.9209 Depolar (P) -- 0.3476 0.5396 0.3806 Depolar (U) -- 0.5158 0.7010 0.5514 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.06 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 4 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 5 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.24 -0.01 -0.02 6 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.04 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 6 0.43 0.06 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 13 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 14 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 15 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.24 0.01 0.02 16 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.15 -0.02 0.01 4 5 6 A A A Frequencies -- 419.0431 421.9092 496.8593 Red. masses -- 4.3759 1.9985 1.8039 Frc consts -- 0.4527 0.2096 0.2624 IR Inten -- 0.0000 6.3625 0.0000 Raman Activ -- 17.2468 0.0001 3.8815 Depolar (P) -- 0.7500 0.5980 0.5435 Depolar (U) -- 0.8571 0.7485 0.7042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 5 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 6 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.03 -0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 12 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 13 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 14 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.03 0.36 0.08 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 527.8516 574.4576 876.1179 Red. masses -- 1.5777 2.6388 1.6011 Frc consts -- 0.2590 0.5131 0.7241 IR Inten -- 1.2828 0.0000 170.0404 Raman Activ -- 0.0000 36.1712 0.0563 Depolar (P) -- 0.7038 0.7494 0.7211 Depolar (U) -- 0.8262 0.8568 0.8380 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 2 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.14 0.00 -0.01 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.29 0.00 0.16 5 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.34 -0.03 0.10 6 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.13 -0.03 -0.03 7 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.34 0.03 0.10 8 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.13 0.03 -0.03 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 10 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.16 0.00 -0.02 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 12 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.36 0.00 0.19 13 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.38 0.03 0.13 14 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.15 0.04 -0.03 15 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.39 -0.02 0.13 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.15 -0.04 -0.03 10 11 12 A A A Frequencies -- 876.6029 905.1143 909.4997 Red. masses -- 1.3919 1.1817 1.1446 Frc consts -- 0.6302 0.5704 0.5579 IR Inten -- 0.9854 30.0802 0.0004 Raman Activ -- 9.7343 0.0000 0.7380 Depolar (P) -- 0.7223 0.4959 0.7500 Depolar (U) -- 0.8388 0.6630 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 2 6 -0.12 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 4 1 0.44 0.00 -0.17 0.00 -0.11 0.00 0.00 0.06 0.00 5 1 0.33 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 6 1 -0.15 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 7 1 0.33 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 8 1 -0.15 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.19 -0.07 9 6 0.00 -0.03 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 10 6 0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 11 6 0.00 0.03 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 12 1 -0.39 0.00 0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 13 1 -0.28 -0.02 0.15 0.42 -0.02 -0.17 0.21 0.11 -0.25 14 1 0.13 0.05 -0.03 0.18 -0.03 -0.05 -0.29 -0.19 0.07 15 1 -0.28 0.02 0.15 -0.42 -0.02 0.17 -0.21 0.11 0.25 16 1 0.13 -0.05 -0.03 -0.18 -0.03 0.05 0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1018.9343 1087.2883 1097.2805 Red. masses -- 1.2973 1.9472 1.2742 Frc consts -- 0.7936 1.3563 0.9039 IR Inten -- 3.5254 0.0002 38.6234 Raman Activ -- 0.0000 36.2551 0.0001 Depolar (P) -- 0.2963 0.1277 0.0660 Depolar (U) -- 0.4572 0.2265 0.1238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 3 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 5 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 6 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.24 -0.08 -0.05 7 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 8 1 0.24 0.29 -0.10 -0.03 0.09 0.01 0.25 0.08 -0.05 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 11 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 12 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 13 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 14 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 15 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 16 1 -0.24 0.29 0.10 0.03 0.09 -0.01 0.24 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4285 1135.3970 1137.0715 Red. masses -- 1.0525 1.7007 1.0261 Frc consts -- 0.7605 1.2918 0.7817 IR Inten -- 0.0000 4.3221 2.7610 Raman Activ -- 3.5513 0.0000 0.0000 Depolar (P) -- 0.7500 0.1306 0.7019 Depolar (U) -- 0.8571 0.2310 0.8249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 5 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 6 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 7 1 -0.26 0.16 -0.10 -0.31 0.27 -0.09 0.24 -0.12 0.06 8 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 10 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 11 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 12 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 13 1 0.25 -0.16 0.10 -0.31 0.27 -0.09 0.24 -0.12 0.06 14 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 15 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.8848 1221.7262 1247.1765 Red. masses -- 1.2569 1.1707 1.2331 Frc consts -- 1.0049 1.0296 1.1300 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9106 12.4977 7.7265 Depolar (P) -- 0.6640 0.0857 0.7500 Depolar (U) -- 0.7981 0.1579 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 4 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 5 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 6 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 7 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.07 -0.09 8 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 11 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 12 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 13 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.07 0.09 14 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 15 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 16 1 -0.16 0.00 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1266.9329 1368.0210 1391.5355 Red. masses -- 1.3422 1.4598 1.8725 Frc consts -- 1.2693 1.6096 2.1362 IR Inten -- 6.2152 2.9339 0.0000 Raman Activ -- 0.0000 0.0001 23.8394 Depolar (P) -- 0.7076 0.6980 0.2108 Depolar (U) -- 0.8288 0.8222 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 3 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 4 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 5 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 6 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 8 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 11 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 12 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 13 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 14 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 16 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 25 26 27 A A A Frequencies -- 1412.0934 1414.3793 1575.3590 Red. masses -- 1.3653 1.9618 1.4002 Frc consts -- 1.6040 2.3123 2.0473 IR Inten -- 0.0000 1.1718 4.9175 Raman Activ -- 26.1097 0.0010 0.0000 Depolar (P) -- 0.7500 0.7499 0.7411 Depolar (U) -- 0.8571 0.8571 0.8513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 5 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 6 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 7 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 13 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 14 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 15 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1606.0089 1677.7527 1679.4904 Red. masses -- 1.2437 1.4323 1.2234 Frc consts -- 1.8900 2.3755 2.0332 IR Inten -- 0.0000 0.2046 11.4740 Raman Activ -- 18.3061 0.0000 0.0083 Depolar (P) -- 0.7500 0.7350 0.7465 Depolar (U) -- 0.8571 0.8473 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.02 0.01 0.06 0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 3 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.05 0.03 4 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 5 1 0.07 0.19 0.29 0.01 -0.08 -0.28 -0.07 -0.15 -0.32 6 1 -0.08 0.26 -0.02 0.10 -0.33 0.03 0.07 -0.33 0.05 7 1 -0.07 0.19 -0.29 -0.01 -0.09 0.30 -0.07 0.15 -0.31 8 1 0.08 0.26 0.02 -0.11 -0.35 -0.03 0.07 0.31 0.04 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 11 6 0.00 0.00 0.02 -0.01 0.07 0.02 0.01 0.06 0.03 12 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 13 1 0.07 -0.19 0.29 -0.01 -0.09 0.30 -0.07 0.15 -0.32 14 1 -0.08 -0.26 -0.02 -0.11 -0.35 -0.03 0.07 0.33 0.05 15 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.28 -0.07 -0.16 -0.33 16 1 0.08 -0.26 0.02 0.10 -0.33 0.03 0.08 -0.34 0.05 31 32 33 A A A Frequencies -- 1680.7284 1732.1479 3299.2194 Red. masses -- 1.2187 2.5182 1.0605 Frc consts -- 2.0283 4.4516 6.8013 IR Inten -- 0.0050 0.0000 18.9610 Raman Activ -- 18.7559 3.3753 0.1045 Depolar (P) -- 0.7470 0.7500 0.6846 Depolar (U) -- 0.8552 0.8571 0.8128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.04 0.02 0.12 0.03 0.00 0.03 0.01 2 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 6 -0.01 0.06 -0.04 -0.02 0.12 -0.03 0.00 -0.03 0.01 4 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.27 5 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.34 0.18 6 1 -0.07 0.33 -0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.27 7 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.10 0.31 0.16 8 1 -0.08 -0.33 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.24 9 6 0.01 -0.05 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 10 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 6 0.01 0.05 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 12 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 13 1 -0.05 0.15 -0.32 -0.03 0.02 -0.22 0.11 0.33 0.17 14 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.05 0.01 -0.26 15 1 -0.06 -0.15 -0.32 0.03 0.02 0.22 0.10 -0.31 0.16 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.24 34 35 36 A A A Frequencies -- 3299.7450 3303.9790 3306.1053 Red. masses -- 1.0589 1.0636 1.0571 Frc consts -- 6.7928 6.8407 6.8076 IR Inten -- 0.0367 0.0056 42.1268 Raman Activ -- 48.4479 147.2221 0.0122 Depolar (P) -- 0.7497 0.2751 0.3883 Depolar (U) -- 0.8570 0.4315 0.5594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.00 0.00 -0.01 0.14 0.00 0.36 0.00 0.00 0.01 5 1 -0.10 0.31 -0.16 -0.10 0.29 -0.15 0.11 -0.30 0.16 6 1 0.05 0.01 0.31 0.04 0.01 0.22 -0.05 -0.01 -0.33 7 1 0.11 0.33 0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 8 1 -0.06 0.01 -0.33 0.04 -0.01 0.22 0.06 -0.02 0.34 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 -0.01 0.00 -0.01 -0.15 0.00 -0.36 0.00 0.00 0.00 13 1 -0.10 -0.30 -0.16 0.11 0.30 0.16 -0.11 -0.31 -0.16 14 1 0.05 -0.01 0.31 -0.04 0.01 -0.24 0.06 -0.02 0.33 15 1 0.11 -0.34 0.18 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.06 -0.01 -0.33 -0.04 -0.01 -0.22 -0.06 -0.02 -0.34 37 38 39 A A A Frequencies -- 3316.7074 3319.3289 3372.5316 Red. masses -- 1.0876 1.0834 1.1146 Frc consts -- 7.0492 7.0330 7.4695 IR Inten -- 26.7139 0.0202 6.2808 Raman Activ -- 0.2623 321.5956 0.0106 Depolar (P) -- 0.1209 0.1397 0.7272 Depolar (U) -- 0.2158 0.2452 0.8421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 2 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 4 1 0.24 0.00 0.59 -0.20 0.00 -0.50 0.00 0.00 0.00 5 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.30 -0.14 6 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 -0.06 -0.03 -0.37 7 1 0.03 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 8 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 0.06 -0.03 0.36 9 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 10 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 12 1 0.22 0.00 0.56 0.21 0.00 0.53 0.00 0.00 0.00 13 1 0.02 0.07 0.04 0.04 0.13 0.06 0.10 0.29 0.14 14 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 0.06 -0.03 0.35 15 1 0.02 -0.07 0.04 0.04 -0.13 0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1198 3378.5545 3383.0345 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4935 7.4896 7.4997 IR Inten -- 0.0071 0.0006 43.2870 Raman Activ -- 122.8974 95.3415 0.0195 Depolar (P) -- 0.6481 0.7411 0.6494 Depolar (U) -- 0.7865 0.8513 0.7875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 -0.01 0.01 -0.03 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 -0.02 -0.03 0.02 0.03 0.05 0.01 0.02 0.04 4 1 0.06 0.00 0.15 -0.02 0.00 -0.04 -0.06 0.00 -0.16 5 1 0.12 -0.35 0.17 0.07 -0.20 0.09 -0.09 0.26 -0.13 6 1 0.07 0.03 0.43 0.04 0.02 0.27 -0.05 -0.03 -0.35 7 1 0.07 0.21 0.10 -0.12 -0.34 -0.16 -0.09 -0.27 -0.13 8 1 0.04 -0.02 0.25 -0.07 0.03 -0.44 -0.06 0.03 -0.36 9 6 0.01 0.02 0.03 -0.02 -0.03 -0.05 0.01 0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.02 -0.03 0.05 0.01 -0.01 0.03 0.01 -0.02 0.04 12 1 -0.06 0.00 -0.15 0.02 0.00 0.04 -0.06 0.00 -0.16 13 1 -0.07 -0.20 -0.10 0.12 0.34 0.16 -0.09 -0.27 -0.13 14 1 -0.04 0.02 -0.24 0.07 -0.03 0.45 -0.06 0.03 -0.37 15 1 -0.11 0.34 -0.17 -0.07 0.20 -0.10 -0.09 0.27 -0.13 16 1 -0.07 -0.03 -0.43 -0.04 -0.02 -0.28 -0.06 -0.03 -0.37 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13685 447.69485 730.54328 X 0.99990 0.00151 0.01384 Y -0.00151 1.00000 -0.00002 Z -0.01384 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19347 0.11856 Rotational constants (GHZ): 4.59062 4.03119 2.47041 1 imaginary frequencies ignored. Zero-point vibrational energy 400696.3 (Joules/Mol) 95.76871 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.17 568.95 602.91 607.03 714.87 (Kelvin) 759.46 826.52 1260.54 1261.23 1302.26 1308.57 1466.02 1564.36 1578.74 1593.34 1633.58 1635.99 1676.01 1757.79 1794.41 1822.83 1968.27 2002.11 2031.68 2034.97 2266.59 2310.69 2413.91 2416.41 2418.19 2492.17 4746.83 4747.59 4753.68 4756.74 4772.00 4775.77 4852.31 4860.35 4860.98 4867.43 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157978 Thermal correction to Enthalpy= 0.158923 Thermal correction to Gibbs Free Energy= 0.124109 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460399 Sum of electronic and thermal Free Energies= -231.495213 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.853 73.271 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.356 Vibrational 97.355 14.892 7.786 Vibration 1 0.642 1.827 2.050 Vibration 2 0.762 1.480 0.980 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.886 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.087 0.496 Q Log10(Q) Ln(Q) Total Bot 0.820088D-57 -57.086139 -131.445694 Total V=0 0.129636D+14 13.112727 30.193169 Vib (Bot) 0.218590D-69 -69.660369 -160.398928 Vib (Bot) 1 0.949097D+00 -0.022690 -0.052245 Vib (Bot) 2 0.452225D+00 -0.344645 -0.793575 Vib (Bot) 3 0.419331D+00 -0.377443 -0.869095 Vib (Bot) 4 0.415570D+00 -0.381356 -0.878104 Vib (Bot) 5 0.331705D+00 -0.479248 -1.103509 Vib (Bot) 6 0.303587D+00 -0.517717 -1.192087 Vib (Bot) 7 0.266734D+00 -0.573922 -1.321505 Vib (V=0) 0.345539D+01 0.538497 1.239935 Vib (V=0) 1 0.157275D+01 0.196659 0.452823 Vib (V=0) 2 0.117417D+01 0.069732 0.160563 Vib (V=0) 3 0.115256D+01 0.061665 0.141988 Vib (V=0) 4 0.115015D+01 0.060756 0.139895 Vib (V=0) 5 0.110002D+01 0.041402 0.095332 Vib (V=0) 6 0.108495D+01 0.035409 0.081533 Vib (V=0) 7 0.106670D+01 0.028042 0.064568 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128361D+06 5.108432 11.762600 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071982 0.000108517 -0.000100154 2 6 0.000027356 0.000094438 0.000180368 3 6 -0.000029274 0.000105568 -0.000087020 4 1 -0.000011330 -0.000007734 -0.000009557 5 1 0.000026027 -0.000026543 0.000007658 6 1 0.000023251 -0.000006626 0.000003120 7 1 0.000002275 -0.000012415 -0.000009748 8 1 -0.000012554 -0.000011371 -0.000007393 9 6 -0.000007401 -0.000094719 0.000028232 10 6 0.000048800 -0.000163476 -0.000155030 11 6 0.000027574 -0.000055585 0.000109852 12 1 0.000011738 0.000009148 0.000002894 13 1 -0.000014668 0.000019208 0.000031490 14 1 -0.000000261 0.000003597 0.000004132 15 1 -0.000007275 0.000014742 -0.000007715 16 1 -0.000012278 0.000023249 0.000008869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180368 RMS 0.000060119 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113760 RMS 0.000028376 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 --- -0.07443 0.00545 0.01087 0.01454 0.01664 Eigenvalues --- 0.02071 0.02896 0.03078 0.04506 0.04658 Eigenvalues --- 0.04986 0.05229 0.06164 0.06295 0.06408 Eigenvalues --- 0.06667 0.06715 0.06837 0.07143 0.08318 Eigenvalues --- 0.08362 0.08701 0.10399 0.12712 0.13934 Eigenvalues --- 0.16252 0.17244 0.18077 0.36655 0.38829 Eigenvalues --- 0.38924 0.39060 0.39135 0.39257 0.39263 Eigenvalues --- 0.39641 0.39717 0.39823 0.39825 0.47173 Eigenvalues --- 0.51481 0.54412 Eigenvectors required to have negative eigenvalues: R9 R4 R13 R10 R1 1 -0.55171 0.55169 0.14744 -0.14743 -0.14742 R5 D1 D38 D33 D16 1 0.14742 0.11262 0.11254 0.11250 0.11246 Angle between quadratic step and forces= 41.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053810 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 0.00001 0.00000 0.00011 0.00011 2.62534 R2 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03333 R3 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R4 3.81933 -0.00011 0.00000 -0.00127 -0.00127 3.81806 R5 2.62524 0.00001 0.00000 0.00010 0.00010 2.62534 R6 2.03311 0.00000 0.00000 -0.00005 -0.00005 2.03306 R7 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 3.81960 -0.00009 0.00000 -0.00154 -0.00154 3.81806 R10 2.62528 0.00003 0.00000 0.00006 0.00006 2.62534 R11 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R12 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R13 2.62529 -0.00003 0.00000 0.00005 0.00005 2.62534 R14 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R15 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R16 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 2.07733 -0.00001 0.00000 -0.00026 -0.00026 2.07708 A2 2.07490 -0.00001 0.00000 -0.00016 -0.00016 2.07474 A3 1.77803 -0.00003 0.00000 -0.00040 -0.00040 1.77762 A4 1.98632 0.00001 0.00000 0.00020 0.00019 1.98651 A5 1.75492 0.00001 0.00000 0.00036 0.00036 1.75528 A6 1.68268 0.00003 0.00000 0.00048 0.00048 1.68316 A7 2.10358 -0.00001 0.00000 -0.00044 -0.00044 2.10314 A8 2.06260 0.00000 0.00000 0.00023 0.00023 2.06283 A9 2.06245 0.00002 0.00000 0.00038 0.00038 2.06283 A10 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07708 A11 2.07500 -0.00001 0.00000 -0.00025 -0.00025 2.07474 A12 1.77782 -0.00001 0.00000 -0.00019 -0.00020 1.77762 A13 1.98659 0.00000 0.00000 -0.00008 -0.00008 1.98651 A14 1.75507 -0.00001 0.00000 0.00021 0.00021 1.75528 A15 1.68252 0.00004 0.00000 0.00064 0.00064 1.68316 A16 1.77791 -0.00003 0.00000 -0.00029 -0.00029 1.77762 A17 1.75486 0.00000 0.00000 0.00042 0.00042 1.75528 A18 1.68275 0.00004 0.00000 0.00041 0.00041 1.68316 A19 2.07699 0.00001 0.00000 0.00009 0.00009 2.07708 A20 2.07492 -0.00001 0.00000 -0.00018 -0.00018 2.07474 A21 1.98671 -0.00001 0.00000 -0.00020 -0.00020 1.98651 A22 2.10334 0.00004 0.00000 -0.00020 -0.00020 2.10314 A23 2.06255 0.00000 0.00000 0.00028 0.00028 2.06283 A24 2.06272 -0.00002 0.00000 0.00011 0.00011 2.06283 A25 1.77829 -0.00006 0.00000 -0.00067 -0.00067 1.77762 A26 1.75510 0.00001 0.00000 0.00018 0.00018 1.75528 A27 1.68224 0.00006 0.00000 0.00092 0.00092 1.68316 A28 2.07727 -0.00001 0.00000 -0.00019 -0.00019 2.07708 A29 2.07483 0.00000 0.00000 -0.00009 -0.00009 2.07474 A30 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 D1 -3.10199 -0.00004 0.00000 -0.00070 -0.00069 -3.10268 D2 -0.31549 0.00001 0.00000 -0.00007 -0.00007 -0.31557 D3 0.62539 -0.00003 0.00000 -0.00036 -0.00036 0.62503 D4 -2.87130 0.00001 0.00000 0.00027 0.00027 -2.87103 D5 -1.19425 -0.00005 0.00000 -0.00063 -0.00063 -1.19488 D6 1.59225 0.00000 0.00000 -0.00001 -0.00001 1.59224 D7 0.95915 0.00000 0.00000 0.00035 0.00035 0.95950 D8 3.10404 0.00001 0.00000 0.00050 0.00050 3.10453 D9 -1.15888 0.00000 0.00000 0.00048 0.00048 -1.15839 D10 3.10448 -0.00002 0.00000 0.00006 0.00006 3.10453 D11 -1.03382 -0.00001 0.00000 0.00021 0.00021 -1.03362 D12 0.98645 -0.00002 0.00000 0.00019 0.00019 0.98664 D13 -1.15886 0.00001 0.00000 0.00047 0.00047 -1.15839 D14 0.98603 0.00001 0.00000 0.00061 0.00061 0.98664 D15 3.00630 0.00001 0.00000 0.00060 0.00060 3.00690 D16 3.10148 0.00004 0.00000 0.00120 0.00120 3.10268 D17 -0.62556 0.00003 0.00000 0.00053 0.00053 -0.62503 D18 1.19379 0.00007 0.00000 0.00108 0.00108 1.19488 D19 0.31495 0.00000 0.00000 0.00061 0.00061 0.31557 D20 2.87109 -0.00002 0.00000 -0.00006 -0.00006 2.87104 D21 -1.59274 0.00002 0.00000 0.00049 0.00049 -1.59224 D22 -0.95853 -0.00002 0.00000 -0.00098 -0.00098 -0.95950 D23 -3.10394 0.00000 0.00000 -0.00060 -0.00060 -3.10454 D24 1.15935 -0.00001 0.00000 -0.00095 -0.00095 1.15839 D25 -3.10357 -0.00001 0.00000 -0.00096 -0.00096 -3.10454 D26 1.03420 0.00002 0.00000 -0.00058 -0.00058 1.03361 D27 -0.98570 0.00000 0.00000 -0.00094 -0.00094 -0.98664 D28 1.15949 -0.00002 0.00000 -0.00109 -0.00109 1.15839 D29 -0.98593 0.00001 0.00000 -0.00071 -0.00071 -0.98664 D30 -3.00583 -0.00001 0.00000 -0.00107 -0.00107 -3.00690 D31 -1.19398 -0.00007 0.00000 -0.00089 -0.00089 -1.19488 D32 1.59250 -0.00002 0.00000 -0.00026 -0.00026 1.59224 D33 -3.10144 -0.00005 0.00000 -0.00125 -0.00125 -3.10268 D34 -0.31495 -0.00001 0.00000 -0.00062 -0.00062 -0.31557 D35 0.62568 -0.00004 0.00000 -0.00065 -0.00065 0.62503 D36 -2.87102 0.00001 0.00000 -0.00002 -0.00002 -2.87103 D37 1.19384 0.00005 0.00000 0.00103 0.00103 1.19488 D38 3.10195 0.00003 0.00000 0.00074 0.00074 3.10268 D39 -0.62541 0.00003 0.00000 0.00038 0.00038 -0.62503 D40 -1.59261 0.00001 0.00000 0.00037 0.00037 -1.59224 D41 0.31550 -0.00002 0.00000 0.00007 0.00007 0.31557 D42 2.87132 -0.00002 0.00000 -0.00029 -0.00029 2.87104 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001727 0.001800 YES RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-5.119261D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,5) 1.076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0211 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0759 -DE/DX = 0.0 ! ! R7 R(3,7) 1.076 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,11) 2.0212 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R11 R(9,13) 1.076 -DE/DX = 0.0 ! ! R12 R(9,14) 1.0742 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0759 -DE/DX = 0.0 ! ! R15 R(11,15) 1.076 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.0225 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.883 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8734 -DE/DX = 0.0 ! ! A4 A(5,1,6) 113.8076 -DE/DX = 0.0 ! ! A5 A(5,1,9) 100.5496 -DE/DX = 0.0 ! ! A6 A(6,1,9) 96.4102 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5262 -DE/DX = 0.0 ! ! A8 A(1,2,4) 118.1784 -DE/DX = 0.0 ! ! A9 A(3,2,4) 118.1694 -DE/DX = 0.0 ! ! A10 A(2,3,7) 119.0089 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.8886 -DE/DX = 0.0 ! ! A12 A(2,3,11) 101.8614 -DE/DX = 0.0 ! ! A13 A(7,3,8) 113.8232 -DE/DX = 0.0 ! ! A14 A(7,3,11) 100.5582 -DE/DX = 0.0 ! ! A15 A(8,3,11) 96.4015 -DE/DX = 0.0 ! ! A16 A(1,9,10) 101.8668 -DE/DX = 0.0 ! ! A17 A(1,9,13) 100.5463 -DE/DX = 0.0 ! ! A18 A(1,9,14) 96.4147 -DE/DX = 0.0 ! ! A19 A(10,9,13) 119.0026 -DE/DX = 0.0 ! ! A20 A(10,9,14) 118.8844 -DE/DX = 0.0 ! ! A21 A(13,9,14) 113.8302 -DE/DX = 0.0 ! ! A22 A(9,10,11) 120.5124 -DE/DX = 0.0 ! ! A23 A(9,10,12) 118.1752 -DE/DX = 0.0 ! ! A24 A(11,10,12) 118.1852 -DE/DX = 0.0 ! ! A25 A(3,11,10) 101.8885 -DE/DX = -0.0001 ! ! A26 A(3,11,15) 100.5598 -DE/DX = 0.0 ! ! A27 A(3,11,16) 96.3852 -DE/DX = 0.0001 ! ! A28 A(10,11,15) 119.0187 -DE/DX = 0.0 ! ! A29 A(10,11,16) 118.8792 -DE/DX = 0.0 ! ! A30 A(15,11,16) 113.8145 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.7309 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -18.0763 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 35.832 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -164.5134 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) -68.4253 -DE/DX = 0.0 ! ! D6 D(9,1,2,4) 91.2292 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 54.9553 -DE/DX = 0.0 ! ! D8 D(2,1,9,13) 177.8483 -DE/DX = 0.0 ! ! D9 D(2,1,9,14) -66.3988 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 177.8734 -DE/DX = 0.0 ! ! D11 D(5,1,9,13) -59.2337 -DE/DX = 0.0 ! ! D12 D(5,1,9,14) 56.5193 -DE/DX = 0.0 ! ! D13 D(6,1,9,10) -66.3977 -DE/DX = 0.0 ! ! D14 D(6,1,9,13) 56.4952 -DE/DX = 0.0 ! ! D15 D(6,1,9,14) 172.2482 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 177.7018 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -35.8421 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 68.3993 -DE/DX = 0.0001 ! ! D19 D(4,2,3,7) 18.0455 -DE/DX = 0.0 ! ! D20 D(4,2,3,8) 164.5016 -DE/DX = 0.0 ! ! D21 D(4,2,3,11) -91.257 -DE/DX = 0.0 ! ! D22 D(2,3,11,10) -54.9195 -DE/DX = 0.0 ! ! D23 D(2,3,11,15) -177.8427 -DE/DX = 0.0 ! ! D24 D(2,3,11,16) 66.4256 -DE/DX = 0.0 ! ! D25 D(7,3,11,10) -177.8217 -DE/DX = 0.0 ! ! D26 D(7,3,11,15) 59.2551 -DE/DX = 0.0 ! ! D27 D(7,3,11,16) -56.4767 -DE/DX = 0.0 ! ! D28 D(8,3,11,10) 66.4336 -DE/DX = 0.0 ! ! D29 D(8,3,11,15) -56.4896 -DE/DX = 0.0 ! ! D30 D(8,3,11,16) -172.2213 -DE/DX = 0.0 ! ! D31 D(1,9,10,11) -68.4102 -DE/DX = -0.0001 ! ! D32 D(1,9,10,12) 91.2438 -DE/DX = 0.0 ! ! D33 D(13,9,10,11) -177.6992 -DE/DX = -0.0001 ! ! D34 D(13,9,10,12) -18.0452 -DE/DX = 0.0 ! ! D35 D(14,9,10,11) 35.8488 -DE/DX = 0.0 ! ! D36 D(14,9,10,12) -164.4972 -DE/DX = 0.0 ! ! D37 D(9,10,11,3) 68.4021 -DE/DX = 0.0001 ! ! D38 D(9,10,11,15) 177.7286 -DE/DX = 0.0 ! ! D39 D(9,10,11,16) -35.8333 -DE/DX = 0.0 ! ! D40 D(12,10,11,3) -91.2499 -DE/DX = 0.0 ! ! D41 D(12,10,11,15) 18.0765 -DE/DX = 0.0 ! ! D42 D(12,10,11,16) 164.5147 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RHF|3-21G|C6H10|OGD13|01-Feb-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.5421866855,-1.0959911614,-1.7350522038|C,0. 7058409433,-1.5692420618,-1.3498714354|C,1.8653166302,-0.9646385656,-1 .8189067903|H,0.7695705011,-2.1655091261,-0.4566097543|H,-1.4242986738 ,-1.5588825115,-1.3283892685|H,-0.6698062813,-0.7225684419,-2.73420078 86|H,2.8184287018,-1.3272552761,-1.4756667514|H,1.8821380394,-0.583465 9362,-2.8231003176|C,-0.6084265841,0.7009891202,-0.8123741485|C,0.5507 786056,1.3059769606,-1.281639642|C,1.798918864,0.8327326657,-0.8966947 428|H,0.4867610607,1.9023594002,-2.1747839569|H,-1.5616682091,1.063470 9466,-1.1553835576|H,-0.6248289655,0.3197660703,0.1918026604|H,2.68089 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325,0.00000663,-0.00000312,-0.00000227,0.00001242,0.00000975,0.0000125 5,0.00001137,0.00000739,0.00000740,0.00009472,-0.00002823,-0.00004880, 0.00016348,0.00015503,-0.00002757,0.00005558,-0.00010985,-0.00001174,- 0.00000915,-0.00000289,0.00001467,-0.00001921,-0.00003149,0.00000026,- 0.00000360,-0.00000413,0.00000727,-0.00001474,0.00000772,0.00001228,-0 .00002325,-0.00000887|||@ There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. 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