Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3640. 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 22-Jan-2016 ****************************************** %chk=H:\Transition structures experiment\OTCABTS(e)-berny.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 5.7634 -0.10805 -1.63222 H 5.76694 0.9489 -1.83181 C 6.98859 -0.75532 -1.54275 H 7.91171 -0.22434 -1.66761 H 7.04641 -1.80941 -1.34534 C 4.53395 -0.73548 -1.48098 H 4.46913 -1.7886 -1.28049 H 3.61441 -0.18964 -1.55947 C 5.78446 -0.07896 0.89196 H 5.78066 0.96254 1.16081 C 7.01446 -0.70535 0.74098 H 7.93412 -0.17358 0.8863 H 7.07961 -1.74346 0.47355 C 4.55906 -0.70861 0.71871 H 4.50154 -1.74688 0.45016 H 3.6355 -0.1793 0.84729 Add virtual bond connecting atoms H13 and H5 Dist= 3.44D+00. Add virtual bond connecting atoms H15 and H7 Dist= 3.27D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(5,13) 1.8204 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R9 R(7,15) 1.7314 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.4581 calculate D2E/DX2 analytically ! ! A7 A(3,5,13) 98.5737 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A9 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A11 A(6,7,15) 99.314 calculate D2E/DX2 analytically ! ! A12 A(10,9,11) 117.8465 calculate D2E/DX2 analytically ! ! A13 A(10,9,14) 117.8482 calculate D2E/DX2 analytically ! ! A14 A(11,9,14) 124.3053 calculate D2E/DX2 analytically ! ! A15 A(9,11,12) 121.42 calculate D2E/DX2 analytically ! ! A16 A(9,11,13) 121.122 calculate D2E/DX2 analytically ! ! A17 A(12,11,13) 117.4581 calculate D2E/DX2 analytically ! ! A18 A(5,13,11) 106.423 calculate D2E/DX2 analytically ! ! A19 A(9,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A20 A(9,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A21 A(15,14,16) 117.4576 calculate D2E/DX2 analytically ! ! A22 A(7,15,14) 105.916 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,13) -89.0882 calculate D2E/DX2 analytically ! ! D10 D(4,3,5,13) 90.9118 calculate D2E/DX2 analytically ! ! D11 D(3,5,13,11) 0.9717 calculate D2E/DX2 analytically ! ! D12 D(1,6,7,15) 89.8479 calculate D2E/DX2 analytically ! ! D13 D(8,6,7,15) -90.1521 calculate D2E/DX2 analytically ! ! D14 D(6,7,15,14) 0.7963 calculate D2E/DX2 analytically ! ! D15 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D16 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D17 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D18 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D19 D(10,9,14,15) -180.0 calculate D2E/DX2 analytically ! ! D20 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D21 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D22 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D23 D(9,11,13,5) 87.3966 calculate D2E/DX2 analytically ! ! D24 D(12,11,13,5) -92.6034 calculate D2E/DX2 analytically ! ! D25 D(9,14,15,7) -90.7255 calculate D2E/DX2 analytically ! ! D26 D(16,14,15,7) 89.2745 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 74 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 5.763399 -0.108053 -1.632220 2 1 0 5.766936 0.948901 -1.831806 3 6 0 6.988593 -0.755320 -1.542752 4 1 0 7.911713 -0.224339 -1.667608 5 1 0 7.046409 -1.809414 -1.345343 6 6 0 4.533950 -0.735483 -1.480985 7 1 0 4.469133 -1.788596 -1.280488 8 1 0 3.614409 -0.189636 -1.559468 9 6 0 5.784463 -0.078955 0.891961 10 1 0 5.780662 0.962537 1.160809 11 6 0 7.014460 -0.705354 0.740983 12 1 0 7.934125 -0.173583 0.886298 13 1 0 7.079609 -1.743458 0.473546 14 6 0 4.559062 -0.708607 0.718708 15 1 0 4.501541 -1.746883 0.450155 16 1 0 3.635500 -0.179303 0.847295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450210 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735723 7 H 2.150131 3.079308 2.735712 3.801069 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.524437 2.911307 2.799148 3.331325 3.097181 10 H 2.991232 2.992678 3.423357 3.734969 3.945456 11 C 2.748457 3.303350 2.284428 2.614908 2.360662 12 H 3.325549 3.653049 2.670717 2.554508 2.905891 13 H 2.973417 3.779757 2.247255 2.754025 1.820387 14 C 2.708865 3.272830 3.319488 4.143583 3.414524 15 H 2.935019 3.751776 3.337709 4.293289 3.115137 16 H 3.268183 3.604642 4.157806 4.961125 4.370266 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834409 0.000000 9 C 2.761465 3.061454 3.275804 0.000000 10 H 3.378851 3.904967 3.663340 1.075639 0.000000 11 C 3.330312 3.426142 4.137437 1.388547 2.116689 12 H 4.181022 4.394246 4.964068 2.151751 2.450210 13 H 3.364013 3.145355 4.307566 2.150127 3.079286 14 C 2.200000 2.274037 2.520275 1.388555 2.116715 15 H 2.180202 1.731449 2.692695 2.150131 3.079308 16 H 2.556841 2.795036 2.406877 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735723 0.000000 15 H 2.735712 3.801069 2.578176 1.073986 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834409 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 1.232437 0.078506 -0.460112 2 1 0 1.401140 0.089940 -1.522377 3 6 0 1.071288 1.297923 0.184182 4 1 0 1.112624 2.224303 -0.354140 5 1 0 0.900151 1.347816 1.243262 6 6 0 1.190127 -1.154689 0.176697 7 1 0 1.024925 -1.227327 1.235413 8 1 0 1.320668 -2.069445 -0.367219 9 6 0 -1.286234 -0.086389 -0.416648 10 1 0 -1.583520 -0.116639 -1.449946 11 6 0 -1.208634 1.155374 0.199846 12 1 0 -1.436392 2.058426 -0.331477 13 1 0 -0.917372 1.246679 1.229534 14 6 0 -1.005305 -1.291658 0.213026 15 1 0 -0.703882 -1.322605 1.243382 16 1 0 -1.080420 -2.225553 -0.308378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3882045 3.8857707 2.4045068 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 229.1855075964 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= 6.39D-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=4724612. 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) = -231.557796181 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0016 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=4700928. 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= 8.48D-02 1.60D-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= 6.22D-03 3.70D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-05 2.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-07 9.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-09 7.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-11 5.53D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-14 2.73D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 304 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 -- -11.17175 -11.17043 -11.16891 -11.16781 -11.16128 Alpha occ. eigenvalues -- -11.15657 -1.09384 -1.03118 -0.95009 -0.87408 Alpha occ. eigenvalues -- -0.78857 -0.72260 -0.66965 -0.63028 -0.62952 Alpha occ. eigenvalues -- -0.56455 -0.55120 -0.52585 -0.51206 -0.48795 Alpha occ. eigenvalues -- -0.47551 -0.29366 -0.27360 Alpha virt. eigenvalues -- 0.12297 0.16800 0.25061 0.27314 0.28712 Alpha virt. eigenvalues -- 0.31905 0.34157 0.34825 0.36889 0.39044 Alpha virt. eigenvalues -- 0.39549 0.43627 0.44816 0.49199 0.55341 Alpha virt. eigenvalues -- 0.58945 0.64108 0.83244 0.87652 0.95570 Alpha virt. eigenvalues -- 0.96940 0.97667 0.99101 1.01509 1.03675 Alpha virt. eigenvalues -- 1.05942 1.07700 1.10074 1.15706 1.17285 Alpha virt. eigenvalues -- 1.27081 1.29499 1.30744 1.33501 1.33950 Alpha virt. eigenvalues -- 1.37369 1.38754 1.40672 1.41117 1.44019 Alpha virt. eigenvalues -- 1.48134 1.52111 1.56920 1.67109 1.70753 Alpha virt. eigenvalues -- 1.79690 1.85077 1.99191 2.20393 2.67571 Alpha virt. eigenvalues -- 2.81669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.333901 0.406225 0.460394 -0.045266 -0.054765 0.430819 2 H 0.406225 0.446361 -0.037082 -0.001298 0.001811 -0.038632 3 C 0.460394 -0.037082 5.345218 0.393990 0.401711 -0.092519 4 H -0.045266 -0.001298 0.393990 0.450987 -0.021007 0.002362 5 H -0.054765 0.001811 0.401711 -0.021007 0.472039 0.002050 6 C 0.430819 -0.038632 -0.092519 0.002362 0.002050 5.386225 7 H -0.053911 0.001811 0.002180 0.000011 0.001100 0.402359 8 H -0.045076 -0.001219 0.002342 -0.000042 0.000009 0.393935 9 C -0.138702 0.000081 -0.030330 0.000513 0.000914 -0.034761 10 H -0.000193 -0.000009 0.000416 -0.000003 -0.000008 0.000444 11 C -0.031544 0.000398 0.022912 -0.003265 -0.016529 -0.013836 12 H 0.000727 0.000001 -0.002783 -0.000431 0.000185 0.000009 13 H -0.000405 -0.000001 -0.018429 0.000029 -0.002015 0.000434 14 C -0.036756 0.000403 -0.014246 0.000005 0.000308 0.037563 15 H -0.000082 -0.000008 0.000607 -0.000002 -0.000072 -0.025348 16 H 0.000893 0.000004 0.000030 0.000000 -0.000002 -0.005759 7 8 9 10 11 12 1 C -0.053911 -0.045076 -0.138702 -0.000193 -0.031544 0.000727 2 H 0.001811 -0.001219 0.000081 -0.000009 0.000398 0.000001 3 C 0.002180 0.002342 -0.030330 0.000416 0.022912 -0.002783 4 H 0.000011 -0.000042 0.000513 -0.000003 -0.003265 -0.000431 5 H 0.001100 0.000009 0.000914 -0.000008 -0.016529 0.000185 6 C 0.402359 0.393935 -0.034761 0.000444 -0.013836 0.000009 7 H 0.471521 -0.020343 0.001283 -0.000014 0.000382 -0.000002 8 H -0.020343 0.448439 0.000677 0.000001 0.000024 0.000000 9 C 0.001283 0.000677 5.341501 0.406988 0.461455 -0.045430 10 H -0.000014 0.000001 0.406988 0.450246 -0.037429 -0.001363 11 C 0.000382 0.000024 0.461455 -0.037429 5.329635 0.394099 12 H -0.000002 0.000000 -0.045430 -0.001363 0.394099 0.454256 13 H -0.000074 -0.000003 -0.053899 0.001815 0.402649 -0.021163 14 C -0.023084 -0.006175 0.433120 -0.038927 -0.092338 0.002357 15 H -0.003572 0.000207 -0.053095 0.001822 0.002132 0.000011 16 H 0.000317 -0.000856 -0.045104 -0.001298 0.002338 -0.000042 13 14 15 16 1 C -0.000405 -0.036756 -0.000082 0.000893 2 H -0.000001 0.000403 -0.000008 0.000004 3 C -0.018429 -0.014246 0.000607 0.000030 4 H 0.000029 0.000005 -0.000002 0.000000 5 H -0.002015 0.000308 -0.000072 -0.000002 6 C 0.000434 0.037563 -0.025348 -0.005759 7 H -0.000074 -0.023084 -0.003572 0.000317 8 H -0.000003 -0.006175 0.000207 -0.000856 9 C -0.053899 0.433120 -0.053095 -0.045104 10 H 0.001815 -0.038927 0.001822 -0.001298 11 C 0.402649 -0.092338 0.002132 0.002338 12 H -0.021163 0.002357 0.000011 -0.000042 13 H 0.472428 0.002041 0.001026 0.000008 14 C 0.002041 5.370732 0.403016 0.394184 15 H 0.001026 0.403016 0.473440 -0.020589 16 H 0.000008 0.394184 -0.020589 0.451468 Mulliken charges: 1 1 C -0.226259 2 H 0.221152 3 C -0.434411 4 H 0.223416 5 H 0.214271 6 C -0.445344 7 H 0.220037 8 H 0.228080 9 C -0.245211 10 H 0.217512 11 C -0.421082 12 H 0.219569 13 H 0.215559 14 C -0.432203 15 H 0.220507 16 H 0.224408 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005107 3 C 0.003275 6 C 0.002773 9 C -0.027699 11 C 0.014047 14 C 0.012711 APT charges: 1 1 C -0.483495 2 H 0.470342 3 C -0.855463 4 H 0.521674 5 H 0.342639 6 C -0.840514 7 H 0.337318 8 H 0.513829 9 C -0.524617 10 H 0.482297 11 C -0.838134 12 H 0.531036 13 H 0.324198 14 C -0.821317 15 H 0.318391 16 H 0.521817 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013153 3 C 0.008851 6 C 0.010632 9 C -0.042320 11 C 0.017099 14 C 0.018891 Electronic spatial extent (au): = 583.1905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0688 Y= -0.0772 Z= -0.1498 Tot= 0.1820 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1203 YY= -35.2733 ZZ= -36.0982 XY= -0.7789 XZ= 0.5761 YZ= 0.1150 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6230 YY= 4.2240 ZZ= 3.3990 XY= -0.7789 XZ= 0.5761 YZ= 0.1150 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7868 YYY= -0.1217 ZZZ= 0.5014 XYY= -0.0740 XXY= 0.3010 XXZ= -5.2966 XZZ= 0.5884 YZZ= 0.0072 YYZ= -2.1972 XYZ= -0.2146 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -424.1481 YYYY= -310.6701 ZZZZ= -90.7497 XXXY= -3.7543 XXXZ= 2.9184 YYYX= -3.0090 YYYZ= 0.5134 ZZZX= 1.2283 ZZZY= 0.1930 XXYY= -120.6367 XXZZ= -76.9436 YYZZ= -69.7951 XXYZ= 0.0869 YYXZ= 0.8457 ZZXY= -0.4082 N-N= 2.291855075964D+02 E-N=-9.965265046315D+02 KE= 2.311817632791D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.173 -1.223 84.643 1.211 1.160 46.470 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 0.010091803 -0.028734317 -0.065262679 2 1 0.000150560 0.000032170 0.004551951 3 6 -0.025537240 0.019223016 0.020928140 4 1 -0.001133732 -0.001326491 -0.005464447 5 1 -0.000786689 0.001289884 -0.020630609 6 6 0.016053791 0.014180438 0.030261943 7 1 -0.000118499 0.001330403 -0.027193819 8 1 0.000858598 -0.001982812 -0.008814977 9 6 0.011247293 -0.027128521 0.059610001 10 1 0.000066947 0.000377054 -0.003454955 11 6 -0.025845623 0.014838275 -0.021140628 12 1 -0.000951091 -0.001236974 0.003787411 13 1 -0.000170108 0.000470942 0.024976386 14 6 0.014751879 0.010788755 -0.030960983 15 1 0.000323811 0.000016037 0.031557389 16 1 0.000998300 -0.002137858 0.007249878 ------------------------------------------------------------------- Cartesian Forces: Max 0.065262679 RMS 0.019406148 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066905431 RMS 0.018963446 Search for a saddle point. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.13112 -0.00322 0.00066 0.01458 0.02158 Eigenvalues --- 0.02219 0.02482 0.02856 0.03026 0.03127 Eigenvalues --- 0.03229 0.03874 0.04448 0.04570 0.08225 Eigenvalues --- 0.11784 0.12071 0.12205 0.12236 0.12666 Eigenvalues --- 0.12924 0.13064 0.15980 0.16322 0.19438 Eigenvalues --- 0.21698 0.22530 0.37025 0.39016 0.39066 Eigenvalues --- 0.39297 0.40229 0.40266 0.40290 0.40539 Eigenvalues --- 0.40639 0.40857 0.41492 0.47042 0.47837 Eigenvalues --- 0.54670 1.32182 Eigenvectors required to have negative eigenvalues: D9 D25 D12 D23 R6 1 0.27311 -0.27001 0.26915 -0.26665 0.22904 R9 R12 D19 R3 D18 1 -0.21443 0.19752 0.19658 0.19542 0.18977 RFO step: Lambda0=3.365170171D-04 Lambda=-4.00512607D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.11102044 RMS(Int)= 0.01968330 Iteration 2 RMS(Cart)= 0.03543017 RMS(Int)= 0.00282379 Iteration 3 RMS(Cart)= 0.00137760 RMS(Int)= 0.00273841 Iteration 4 RMS(Cart)= 0.00000992 RMS(Int)= 0.00273841 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00273841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 -0.00081 0.00000 -0.00133 -0.00133 2.03133 R2 2.62397 -0.03045 0.00000 -0.02328 -0.02343 2.60055 R3 2.62399 -0.01695 0.00000 -0.02772 -0.02777 2.59622 R4 2.02622 -0.00100 0.00000 0.00001 0.00001 2.02623 R5 2.02952 0.00301 0.00000 -0.00312 -0.00295 2.02657 R6 3.44003 0.03399 0.00000 0.12829 0.12693 3.56696 R7 2.02954 0.00269 0.00000 -0.00532 -0.00539 2.02415 R8 2.02621 -0.00110 0.00000 -0.00300 -0.00300 2.02321 R9 3.27197 0.03748 0.00000 0.19411 0.19552 3.46748 R10 2.03266 -0.00050 0.00000 -0.00097 -0.00097 2.03170 R11 2.62397 -0.02819 0.00000 -0.02961 -0.02996 2.59401 R12 2.62399 -0.01499 0.00000 -0.02367 -0.02317 2.60082 R13 2.02622 -0.00092 0.00000 -0.00332 -0.00332 2.02290 R14 2.02952 -0.00002 0.00000 -0.01386 -0.01460 2.01492 R15 2.02954 -0.00057 0.00000 -0.00925 -0.00856 2.02098 R16 2.02621 -0.00105 0.00000 0.00035 0.00035 2.02656 A1 2.05681 0.00265 0.00000 0.01095 0.01029 2.06710 A2 2.05684 0.00273 0.00000 0.01809 0.01707 2.07391 A3 2.16954 -0.00538 0.00000 -0.02905 -0.03342 2.13612 A4 2.11918 -0.00014 0.00000 -0.00699 -0.00972 2.10946 A5 2.11398 -0.00023 0.00000 0.02539 0.02068 2.13466 A6 2.05003 0.00037 0.00000 -0.01840 -0.02218 2.02785 A7 1.72043 0.06691 0.00000 0.04273 0.04258 1.76301 A8 2.11396 -0.00055 0.00000 -0.05012 -0.05484 2.05912 A9 2.11920 -0.00002 0.00000 0.03074 0.02832 2.14752 A10 2.05002 0.00057 0.00000 0.01938 0.01664 2.06666 A11 1.73336 0.06535 0.00000 -0.02636 -0.02686 1.70650 A12 2.05681 0.00366 0.00000 0.01365 0.01285 2.06966 A13 2.05684 0.00373 0.00000 0.00504 0.00401 2.06085 A14 2.16954 -0.00740 0.00000 -0.01869 -0.02276 2.14678 A15 2.11918 -0.00068 0.00000 0.02760 0.02587 2.14505 A16 2.11398 0.00083 0.00000 -0.04543 -0.05171 2.06227 A17 2.05003 -0.00016 0.00000 0.01783 0.01520 2.06523 A18 1.85743 0.05631 0.00000 -0.11058 -0.10936 1.74807 A19 2.11396 0.00033 0.00000 0.03114 0.02879 2.14275 A20 2.11920 -0.00049 0.00000 -0.01144 -0.01386 2.10535 A21 2.05002 0.00015 0.00000 -0.01970 -0.02237 2.02765 A22 1.84858 0.05542 0.00000 -0.02753 -0.02863 1.81995 D1 0.00000 -0.00919 0.00000 -0.06232 -0.06035 -0.06035 D2 3.14159 0.00570 0.00000 0.10537 0.10619 -3.03540 D3 3.14159 0.00712 0.00000 0.05524 0.05925 -3.08234 D4 0.00000 0.02200 0.00000 0.22294 0.22579 0.22579 D5 3.14159 -0.00689 0.00000 -0.01726 -0.01487 3.12672 D6 0.00000 0.01145 0.00000 0.13801 0.13831 0.13831 D7 0.00000 -0.02320 0.00000 -0.13483 -0.13491 -0.13491 D8 3.14159 -0.00486 0.00000 0.02043 0.01827 -3.12333 D9 -1.55488 -0.00633 0.00000 0.03514 0.04295 -1.51193 D10 1.58671 0.00799 0.00000 0.19641 0.20220 1.78891 D11 0.01696 0.00124 0.00000 -0.25907 -0.25729 -0.24033 D12 1.56814 0.00830 0.00000 0.23745 0.23247 1.80061 D13 -1.57345 -0.00934 0.00000 0.08814 0.08654 -1.48691 D14 0.01390 0.00067 0.00000 -0.29005 -0.28867 -0.27478 D15 0.00000 0.00811 0.00000 0.13576 0.13445 0.13445 D16 3.14159 -0.00523 0.00000 -0.02402 -0.02453 3.11706 D17 3.14159 -0.00709 0.00000 0.01911 0.01552 -3.12607 D18 0.00000 -0.02043 0.00000 -0.14068 -0.14346 -0.14346 D19 3.14159 0.00675 0.00000 0.09067 0.08884 -3.05276 D20 0.00000 -0.01005 0.00000 -0.04707 -0.04698 -0.04698 D21 0.00000 0.02195 0.00000 0.20733 0.20720 0.20720 D22 3.14159 0.00515 0.00000 0.06959 0.07139 -3.07020 D23 1.52536 0.00674 0.00000 0.25262 0.24570 1.77106 D24 -1.61623 -0.00610 0.00000 0.09895 0.09412 -1.52212 D25 -1.58346 -0.00770 0.00000 0.09429 0.09827 -1.48519 D26 1.55813 0.00846 0.00000 0.22676 0.22845 1.78659 Item Value Threshold Converged? Maximum Force 0.066905 0.000450 NO RMS Force 0.018963 0.000300 NO Maximum Displacement 0.357580 0.001800 NO RMS Displacement 0.140010 0.001200 NO Predicted change in Energy=-2.601893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.747803 -0.097717 -1.748547 2 1 0 5.689106 0.944111 -2.006684 3 6 0 6.990692 -0.655762 -1.554630 4 1 0 7.882223 -0.081158 -1.711775 5 1 0 7.127798 -1.706515 -1.389717 6 6 0 4.585143 -0.782938 -1.491290 7 1 0 4.658356 -1.823737 -1.249009 8 1 0 3.612974 -0.364884 -1.653712 9 6 0 5.800936 -0.096592 0.986992 10 1 0 5.860670 0.939652 1.267229 11 6 0 6.966276 -0.777360 0.736351 12 1 0 7.934643 -0.360565 0.921985 13 1 0 6.900558 -1.810546 0.481219 14 6 0 4.554664 -0.637015 0.765774 15 1 0 4.401997 -1.675693 0.561867 16 1 0 3.670125 -0.048828 0.913030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074935 0.000000 3 C 1.376151 2.111414 0.000000 4 H 2.134801 2.438834 1.072237 0.000000 5 H 2.149739 3.078360 1.072417 1.820622 0.000000 6 C 1.373858 2.113543 2.409741 3.378143 2.707103 7 H 2.101328 3.049180 2.626283 3.693786 2.476224 8 H 2.153571 2.479593 3.391668 4.279061 3.771427 9 C 2.736056 3.171383 2.861474 3.408129 3.162462 10 H 3.191203 3.278408 3.432955 3.742084 3.958178 11 C 2.849792 3.481217 2.294336 2.704992 2.325852 12 H 3.461662 3.914297 2.666797 2.649059 2.794020 13 H 3.038829 3.904537 2.342292 2.960350 1.887555 14 C 2.834826 3.387248 3.364351 4.185676 3.522924 15 H 3.104709 3.888120 3.495878 4.452411 3.352554 16 H 3.376852 3.686047 4.181373 4.963106 4.472815 6 7 8 9 10 6 C 0.000000 7 H 1.071132 0.000000 8 H 1.070637 1.839799 0.000000 9 C 2.844488 3.047659 3.439837 0.000000 10 H 3.493381 3.925981 3.909712 1.075128 0.000000 11 C 3.260708 3.219170 4.138499 1.372692 2.110053 12 H 4.149873 4.193822 5.031010 2.150956 2.472067 13 H 3.210594 2.832195 4.178047 2.098241 3.043479 14 C 2.261982 2.340601 2.610508 1.376296 2.107840 15 H 2.246332 1.834913 2.692502 2.152052 3.076572 16 H 2.675244 2.966701 2.586759 2.132629 2.429205 11 12 13 14 15 11 C 0.000000 12 H 1.070473 0.000000 13 H 1.066249 1.834681 0.000000 14 C 2.415872 3.394861 2.638439 0.000000 15 H 2.722678 3.786666 2.503497 1.069457 0.000000 16 H 3.380323 4.275906 3.704836 1.072408 1.818143 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 1.350929 -0.166734 -0.439013 2 1 0 1.594356 -0.254567 -1.482332 3 6 0 1.288835 1.091108 0.115757 4 1 0 1.532092 1.960230 -0.463160 5 1 0 1.146209 1.247449 1.167086 6 6 0 0.981193 -1.295018 0.252188 7 1 0 0.755012 -1.194366 1.294318 8 1 0 1.040578 -2.279925 -0.163378 9 6 0 -1.364840 0.165397 -0.421926 10 1 0 -1.644833 0.250356 -1.456473 11 6 0 -0.991756 1.301073 0.252857 12 1 0 -1.080521 2.282091 -0.166232 13 1 0 -0.737367 1.212715 1.284538 14 6 0 -1.268170 -1.095340 0.121569 15 1 0 -1.073573 -1.264946 1.159405 16 1 0 -1.509095 -1.961963 -0.462363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356866 3.6110214 2.3297994 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 227.7943501251 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= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(e)-berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996124 -0.000083 0.008142 0.087583 Ang= -10.09 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=4724514. 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) = -231.581857159 A.U. after 13 cycles NFock= 13 Conv=0.89D-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 0.002790168 -0.011909243 -0.027890512 2 1 0.000101975 0.000315931 0.001948452 3 6 -0.002613704 0.008466988 0.021174875 4 1 -0.000036277 -0.000812865 -0.003149217 5 1 -0.002044022 0.001130854 -0.016733377 6 6 0.006505410 0.008355038 0.021988380 7 1 -0.004638592 -0.002476435 -0.018381864 8 1 0.000294844 -0.001462410 -0.004521778 9 6 0.002262786 -0.010211768 0.027574776 10 1 -0.000055051 0.000415036 -0.001689455 11 6 -0.008620554 0.009881165 -0.019555852 12 1 -0.000202723 -0.000920741 0.003070009 13 1 0.004384091 -0.006122522 0.016099029 14 6 0.000215317 0.008115315 -0.025516887 15 1 0.001710743 -0.001526799 0.021573437 16 1 -0.000054411 -0.001237544 0.004009983 ------------------------------------------------------------------- Cartesian Forces: Max 0.027890512 RMS 0.010894238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013826489 RMS 0.004658353 Search for a saddle point. Step number 2 out of a maximum of 74 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 --- -0.13054 0.00059 0.00335 0.01536 0.02164 Eigenvalues --- 0.02217 0.02486 0.02848 0.03033 0.03158 Eigenvalues --- 0.03234 0.03865 0.04438 0.04571 0.08166 Eigenvalues --- 0.11682 0.12004 0.12121 0.12225 0.12512 Eigenvalues --- 0.12745 0.13048 0.15846 0.16255 0.19401 Eigenvalues --- 0.21564 0.22493 0.36978 0.39015 0.39090 Eigenvalues --- 0.39296 0.40222 0.40265 0.40287 0.40539 Eigenvalues --- 0.40639 0.40834 0.41494 0.47040 0.47764 Eigenvalues --- 0.54813 1.29950 Eigenvectors required to have negative eigenvalues: D12 D23 D25 D9 R6 1 -0.28118 0.26970 0.26227 -0.25916 -0.22937 R9 R3 D19 R11 R12 1 0.21483 -0.20096 -0.19506 0.19461 -0.19119 RFO step: Lambda0=1.962586115D-05 Lambda=-2.01279847D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.04088655 RMS(Int)= 0.00371097 Iteration 2 RMS(Cart)= 0.00368491 RMS(Int)= 0.00189141 Iteration 3 RMS(Cart)= 0.00001731 RMS(Int)= 0.00189137 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00189137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03133 -0.00017 0.00000 -0.00040 -0.00040 2.03094 R2 2.60055 -0.00560 0.00000 0.00103 0.00078 2.60133 R3 2.59622 -0.00130 0.00000 -0.00197 -0.00162 2.59460 R4 2.02623 0.00000 0.00000 -0.00091 -0.00091 2.02533 R5 2.02657 -0.00086 0.00000 -0.00467 -0.00549 2.02109 R6 3.56696 0.01155 0.00000 0.15706 0.15739 3.72436 R7 2.02415 0.00133 0.00000 -0.00363 -0.00284 2.02130 R8 2.02321 -0.00015 0.00000 0.00083 0.00083 2.02404 R9 3.46748 0.01383 0.00000 0.19307 0.19264 3.66013 R10 2.03170 -0.00004 0.00000 -0.00055 -0.00055 2.03114 R11 2.59401 -0.00352 0.00000 0.00149 0.00196 2.59597 R12 2.60082 -0.00182 0.00000 -0.00315 -0.00359 2.59723 R13 2.02290 -0.00001 0.00000 0.00074 0.00074 2.02364 R14 2.01492 0.00325 0.00000 -0.00018 0.00073 2.01565 R15 2.02098 -0.00047 0.00000 -0.00306 -0.00396 2.01702 R16 2.02656 -0.00008 0.00000 -0.00095 -0.00095 2.02561 A1 2.06710 -0.00095 0.00000 0.00245 0.00064 2.06774 A2 2.07391 -0.00081 0.00000 -0.00148 -0.00291 2.07099 A3 2.13612 0.00107 0.00000 -0.01192 -0.01377 2.12234 A4 2.10946 0.00030 0.00000 0.00524 0.00146 2.11092 A5 2.13466 -0.00149 0.00000 -0.03041 -0.03530 2.09936 A6 2.02785 0.00012 0.00000 0.00183 -0.00185 2.02600 A7 1.76301 0.00982 0.00000 -0.05825 -0.05984 1.70317 A8 2.05912 0.00246 0.00000 0.00789 0.00578 2.06490 A9 2.14752 -0.00169 0.00000 -0.01215 -0.01550 2.13202 A10 2.06666 -0.00185 0.00000 -0.01500 -0.01888 2.04778 A11 1.70650 0.01038 0.00000 -0.03754 -0.03649 1.67000 A12 2.06966 -0.00016 0.00000 -0.00055 -0.00189 2.06777 A13 2.06085 -0.00032 0.00000 0.00508 0.00355 2.06440 A14 2.14678 -0.00016 0.00000 -0.01540 -0.01773 2.12905 A15 2.14505 -0.00209 0.00000 -0.01117 -0.01480 2.13025 A16 2.06227 0.00323 0.00000 0.00652 0.00412 2.06639 A17 2.06523 -0.00208 0.00000 -0.01590 -0.01977 2.04546 A18 1.74807 0.00691 0.00000 -0.09016 -0.08838 1.65970 A19 2.14275 -0.00124 0.00000 -0.02928 -0.03476 2.10799 A20 2.10535 0.00029 0.00000 0.00792 0.00468 2.11002 A21 2.02765 -0.00002 0.00000 0.00250 -0.00091 2.02674 A22 1.81995 0.00594 0.00000 -0.09638 -0.09884 1.72111 D1 -0.06035 -0.00480 0.00000 -0.10457 -0.10457 -0.16492 D2 -3.03540 0.00308 0.00000 0.06711 0.06577 -2.96963 D3 -3.08234 0.00201 0.00000 0.00303 0.00328 -3.07906 D4 0.22579 0.00989 0.00000 0.17471 0.17362 0.39941 D5 3.12672 -0.00341 0.00000 -0.06802 -0.06873 3.05799 D6 0.13831 0.00512 0.00000 0.08150 0.08056 0.21888 D7 -0.13491 -0.01025 0.00000 -0.17576 -0.17655 -0.31146 D8 -3.12333 -0.00172 0.00000 -0.02625 -0.02725 3.13261 D9 -1.51193 -0.00447 0.00000 -0.13947 -0.13849 -1.65042 D10 1.78891 0.00304 0.00000 0.02420 0.02338 1.81229 D11 -0.24033 0.00249 0.00000 0.08695 0.08519 -0.15514 D12 1.80061 0.00344 0.00000 0.03147 0.03001 1.83062 D13 -1.48691 -0.00469 0.00000 -0.11083 -0.11189 -1.59881 D14 -0.27478 0.00277 0.00000 0.10100 0.09893 -0.17585 D15 0.13445 0.00421 0.00000 0.08235 0.08177 0.21622 D16 3.11706 -0.00297 0.00000 -0.07157 -0.07192 3.04514 D17 -3.12607 -0.00226 0.00000 -0.02633 -0.02691 3.13020 D18 -0.14346 -0.00944 0.00000 -0.18024 -0.18060 -0.32406 D19 -3.05276 0.00345 0.00000 0.06121 0.06027 -2.99249 D20 -0.04698 -0.00530 0.00000 -0.10988 -0.10959 -0.15657 D21 0.20720 0.00987 0.00000 0.16972 0.16909 0.37629 D22 -3.07020 0.00113 0.00000 -0.00137 -0.00077 -3.07097 D23 1.77106 0.00348 0.00000 0.05226 0.05156 1.82261 D24 -1.52212 -0.00339 0.00000 -0.09418 -0.09434 -1.61646 D25 -1.48519 -0.00505 0.00000 -0.14277 -0.14080 -1.62599 D26 1.78659 0.00331 0.00000 0.02070 0.02075 1.80734 Item Value Threshold Converged? Maximum Force 0.013826 0.000450 NO RMS Force 0.004658 0.000300 NO Maximum Displacement 0.124144 0.001800 NO RMS Displacement 0.041596 0.001200 NO Predicted change in Energy=-1.302357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.753845 -0.096296 -1.769475 2 1 0 5.706499 0.948451 -2.017056 3 6 0 6.985093 -0.653660 -1.508119 4 1 0 7.888124 -0.107151 -1.693935 5 1 0 7.088117 -1.714035 -1.414059 6 6 0 4.587389 -0.755415 -1.469339 7 1 0 4.630150 -1.810704 -1.300114 8 1 0 3.624786 -0.326804 -1.661403 9 6 0 5.795354 -0.101738 0.997581 10 1 0 5.847508 0.943530 1.242460 11 6 0 6.961927 -0.764134 0.701826 12 1 0 7.923836 -0.334461 0.893832 13 1 0 6.921186 -1.818673 0.546913 14 6 0 4.561568 -0.649078 0.738453 15 1 0 4.444940 -1.703955 0.624909 16 1 0 3.663642 -0.091427 0.916609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074725 0.000000 3 C 1.376565 2.112008 0.000000 4 H 2.135643 2.445034 1.071758 0.000000 5 H 2.126895 3.059625 1.069512 1.816705 0.000000 6 C 1.373003 2.110819 2.400175 3.371282 2.678740 7 H 2.102900 3.047207 2.632066 3.697510 2.462505 8 H 2.144226 2.467041 3.379643 4.269116 3.739017 9 C 2.767372 3.193560 2.828185 3.409395 3.175964 10 H 3.187752 3.262568 3.377988 3.726991 3.957127 11 C 2.830688 3.449835 2.212826 2.651252 2.322759 12 H 3.443658 3.877591 2.598557 2.597977 2.815672 13 H 3.113666 3.963127 2.363154 2.980885 1.970844 14 C 2.831395 3.384641 3.304631 4.156462 3.485814 15 H 3.167155 3.950540 3.479268 4.447734 3.338244 16 H 3.403530 3.723036 4.150596 4.966028 4.448809 6 7 8 9 10 6 C 0.000000 7 H 1.069627 0.000000 8 H 1.071074 1.828455 0.000000 9 C 2.823503 3.091548 3.439799 0.000000 10 H 3.439210 3.941123 3.871261 1.074835 0.000000 11 C 3.217525 3.246577 4.112496 1.373729 2.109581 12 H 4.110189 4.223868 5.001111 2.143678 2.462913 13 H 3.262269 2.942859 4.238937 2.102014 3.044065 14 C 2.210503 2.347304 2.596292 1.374393 2.108095 15 H 2.303453 1.936856 2.792207 2.128286 3.059043 16 H 2.643282 2.967139 2.589027 2.133274 2.438562 11 12 13 14 15 11 C 0.000000 12 H 1.070865 0.000000 13 H 1.066635 1.824430 0.000000 14 C 2.403394 3.380528 2.640537 0.000000 15 H 2.687825 3.748406 2.480128 1.067361 0.000000 16 H 3.373033 4.267181 3.705623 1.071907 1.815424 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 1.376562 -0.154283 -0.426174 2 1 0 1.619785 -0.228625 -1.470373 3 6 0 1.233705 1.098198 0.126831 4 1 0 1.505899 1.977436 -0.422273 5 1 0 1.148613 1.213302 1.186721 6 6 0 0.965187 -1.284401 0.236202 7 1 0 0.799507 -1.222096 1.291082 8 1 0 1.064655 -2.262405 -0.189020 9 6 0 -1.373783 0.152226 -0.425228 10 1 0 -1.611217 0.224117 -1.471043 11 6 0 -0.968426 1.287292 0.233894 12 1 0 -1.066819 2.261734 -0.199159 13 1 0 -0.819462 1.235414 1.288801 14 6 0 -1.234782 -1.098880 0.126468 15 1 0 -1.134269 -1.222330 1.181891 16 1 0 -1.497468 -1.977457 -0.428585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5725539 3.6752604 2.3619920 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 228.7355957436 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= 6.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(e)-berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000030 0.003051 -0.003779 Ang= 0.56 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=4724561. 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) = -231.594301160 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0013 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 0.000088323 -0.004956135 -0.014755161 2 1 -0.000060571 0.000531955 0.000889703 3 6 -0.000800454 0.003349838 0.013669870 4 1 0.000372640 -0.000064520 -0.001612557 5 1 0.000519641 -0.001242367 -0.011468491 6 6 0.002305537 0.005454428 0.011527953 7 1 -0.003460697 -0.002587339 -0.011956171 8 1 -0.000170690 -0.000707481 -0.002716802 9 6 -0.000105768 -0.004099652 0.015773310 10 1 0.000031132 0.000538343 -0.000859481 11 6 -0.001923748 0.007042861 -0.013222539 12 1 0.000257437 -0.000488245 0.002864601 13 1 0.003245083 -0.004893707 0.010371139 14 6 0.000329521 0.005225446 -0.013651093 15 1 -0.000345766 -0.002813149 0.013055647 16 1 -0.000281620 -0.000290277 0.002090072 ------------------------------------------------------------------- Cartesian Forces: Max 0.015773310 RMS 0.006386478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009185736 RMS 0.002678229 Search for a saddle point. Step number 3 out of a maximum of 74 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 --- -0.12987 0.00061 0.00532 0.01608 0.02177 Eigenvalues --- 0.02216 0.02491 0.02821 0.03005 0.03204 Eigenvalues --- 0.03240 0.03842 0.04417 0.04555 0.08231 Eigenvalues --- 0.11565 0.11824 0.11871 0.11928 0.12110 Eigenvalues --- 0.12624 0.12978 0.15747 0.16121 0.19272 Eigenvalues --- 0.21332 0.22533 0.36911 0.39012 0.39069 Eigenvalues --- 0.39289 0.40233 0.40282 0.40315 0.40532 Eigenvalues --- 0.40644 0.40838 0.41502 0.47033 0.47777 Eigenvalues --- 0.54924 1.30806 Eigenvectors required to have negative eigenvalues: D12 D23 D9 D25 R6 1 0.27406 -0.26671 0.26238 -0.25510 0.22811 R9 R3 D19 R11 R12 1 -0.22345 0.19935 0.19430 -0.19309 0.19161 RFO step: Lambda0=1.459613533D-05 Lambda=-1.06322372D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.04520075 RMS(Int)= 0.00272919 Iteration 2 RMS(Cart)= 0.00362646 RMS(Int)= 0.00108234 Iteration 3 RMS(Cart)= 0.00001584 RMS(Int)= 0.00108230 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00108230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03094 0.00031 0.00000 0.00153 0.00153 2.03247 R2 2.60133 0.00123 0.00000 0.00397 0.00379 2.60512 R3 2.59460 0.00085 0.00000 0.00524 0.00554 2.60014 R4 2.02533 0.00056 0.00000 0.00212 0.00212 2.02745 R5 2.02109 0.00088 0.00000 0.00169 0.00114 2.02223 R6 3.72436 0.00704 0.00000 0.17615 0.17613 3.90048 R7 2.02130 0.00187 0.00000 0.00267 0.00322 2.02453 R8 2.02404 0.00036 0.00000 0.00219 0.00219 2.02623 R9 3.66013 0.00919 0.00000 0.19315 0.19314 3.85327 R10 2.03114 0.00033 0.00000 0.00115 0.00115 2.03230 R11 2.59597 0.00160 0.00000 0.00678 0.00699 2.60296 R12 2.59723 0.00149 0.00000 0.00714 0.00687 2.60410 R13 2.02364 0.00055 0.00000 0.00262 0.00262 2.02626 R14 2.01565 0.00434 0.00000 0.01035 0.01090 2.02655 R15 2.01702 0.00263 0.00000 0.00537 0.00482 2.02184 R16 2.02561 0.00043 0.00000 0.00154 0.00154 2.02715 A1 2.06774 -0.00126 0.00000 -0.01002 -0.01101 2.05673 A2 2.07099 -0.00138 0.00000 -0.01209 -0.01292 2.05807 A3 2.12234 0.00194 0.00000 0.00734 0.00669 2.12904 A4 2.11092 -0.00117 0.00000 -0.01319 -0.01456 2.09637 A5 2.09936 0.00097 0.00000 -0.00645 -0.00837 2.09099 A6 2.02600 -0.00103 0.00000 -0.01040 -0.01192 2.01408 A7 1.70317 0.00213 0.00000 -0.08141 -0.08218 1.62099 A8 2.06490 0.00123 0.00000 0.00898 0.00820 2.07310 A9 2.13202 -0.00086 0.00000 -0.01760 -0.01988 2.11214 A10 2.04778 -0.00138 0.00000 -0.02127 -0.02385 2.02393 A11 1.67000 0.00388 0.00000 -0.04787 -0.04739 1.62261 A12 2.06777 -0.00105 0.00000 -0.00590 -0.00627 2.06150 A13 2.06440 -0.00109 0.00000 -0.00483 -0.00548 2.05892 A14 2.12905 0.00146 0.00000 -0.00384 -0.00533 2.12372 A15 2.13025 -0.00128 0.00000 -0.01615 -0.01812 2.11213 A16 2.06639 0.00134 0.00000 0.00316 0.00133 2.06772 A17 2.04546 -0.00132 0.00000 -0.01866 -0.02100 2.02445 A18 1.65970 0.00363 0.00000 -0.04295 -0.04149 1.61820 A19 2.10799 0.00088 0.00000 -0.01465 -0.01798 2.09001 A20 2.11002 -0.00103 0.00000 -0.00932 -0.01129 2.09873 A21 2.02674 -0.00098 0.00000 -0.00954 -0.01157 2.01517 A22 1.72111 0.00257 0.00000 -0.08065 -0.08238 1.63873 D1 -0.16492 -0.00259 0.00000 -0.06622 -0.06600 -0.23092 D2 -2.96963 0.00189 0.00000 0.04030 0.03974 -2.92990 D3 -3.07906 0.00114 0.00000 0.01025 0.01060 -3.06846 D4 0.39941 0.00561 0.00000 0.11677 0.11634 0.51574 D5 3.05799 -0.00163 0.00000 -0.05674 -0.05683 3.00116 D6 0.21888 0.00245 0.00000 0.06120 0.06071 0.27959 D7 -0.31146 -0.00535 0.00000 -0.13308 -0.13324 -0.44470 D8 3.13261 -0.00126 0.00000 -0.01514 -0.01570 3.11691 D9 -1.65042 -0.00329 0.00000 -0.09645 -0.09582 -1.74624 D10 1.81229 0.00103 0.00000 0.00565 0.00567 1.81796 D11 -0.15514 0.00116 0.00000 0.06326 0.06240 -0.09275 D12 1.83062 0.00029 0.00000 0.00463 0.00392 1.83455 D13 -1.59881 -0.00353 0.00000 -0.10728 -0.10746 -1.70627 D14 -0.17585 0.00159 0.00000 0.09469 0.09297 -0.08288 D15 0.21622 0.00266 0.00000 0.06147 0.06094 0.27716 D16 3.04514 -0.00221 0.00000 -0.05881 -0.05920 2.98595 D17 3.13020 -0.00100 0.00000 -0.01353 -0.01414 3.11607 D18 -0.32406 -0.00586 0.00000 -0.13382 -0.13427 -0.45833 D19 -2.99249 0.00173 0.00000 0.05553 0.05453 -2.93795 D20 -0.15657 -0.00279 0.00000 -0.07595 -0.07574 -0.23231 D21 0.37629 0.00538 0.00000 0.13054 0.12960 0.50590 D22 -3.07097 0.00085 0.00000 -0.00095 -0.00067 -3.07164 D23 1.82261 0.00155 0.00000 0.02529 0.02463 1.84724 D24 -1.61646 -0.00311 0.00000 -0.08894 -0.08931 -1.70576 D25 -1.62599 -0.00281 0.00000 -0.12419 -0.12322 -1.74921 D26 1.80734 0.00154 0.00000 0.00121 0.00095 1.80829 Item Value Threshold Converged? Maximum Force 0.009186 0.000450 NO RMS Force 0.002678 0.000300 NO Maximum Displacement 0.136237 0.001800 NO RMS Displacement 0.047016 0.001200 NO Predicted change in Energy=-6.310945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.759148 -0.110798 -1.773782 2 1 0 5.733742 0.942462 -1.990053 3 6 0 6.981480 -0.679730 -1.486253 4 1 0 7.886843 -0.139884 -1.686150 5 1 0 7.078953 -1.745033 -1.458318 6 6 0 4.573270 -0.732008 -1.455991 7 1 0 4.558056 -1.799463 -1.366198 8 1 0 3.631240 -0.265184 -1.666566 9 6 0 5.790919 -0.105211 1.005202 10 1 0 5.821443 0.946300 1.228761 11 6 0 6.972993 -0.735083 0.683852 12 1 0 7.918781 -0.276613 0.896005 13 1 0 6.976786 -1.804377 0.602344 14 6 0 4.567844 -0.668340 0.712054 15 1 0 4.469964 -1.732928 0.669874 16 1 0 3.662503 -0.129657 0.914301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075535 0.000000 3 C 1.378569 2.107646 0.000000 4 H 2.129698 2.428924 1.072881 0.000000 5 H 2.124177 3.052043 1.070118 1.811380 0.000000 6 C 1.375936 2.106127 2.408968 3.373922 2.702716 7 H 2.111951 3.047883 2.672302 3.733281 2.523166 8 H 2.136193 2.446133 3.380602 4.257492 3.757665 9 C 2.779171 3.173711 2.820435 3.411374 3.227534 10 H 3.183803 3.220011 3.370602 3.733950 4.005621 11 C 2.811249 3.391116 2.170827 2.608887 2.370679 12 H 3.437918 3.819670 2.591562 2.585970 2.899035 13 H 3.161776 3.976281 2.372149 2.972532 2.064046 14 C 2.812373 3.354905 3.264708 4.128729 3.489334 15 H 3.203866 3.978701 3.473589 4.445638 3.366923 16 H 3.409116 3.724882 4.132899 4.960595 4.462163 6 7 8 9 10 6 C 0.000000 7 H 1.071333 0.000000 8 H 1.072235 1.817478 0.000000 9 C 2.816560 3.164487 3.439208 0.000000 10 H 3.403314 3.983613 3.827219 1.075446 0.000000 11 C 3.215215 3.341785 4.112491 1.377426 2.109512 12 H 4.114817 4.327945 4.994989 2.137545 2.450525 13 H 3.341198 3.118563 4.325477 2.110862 3.048514 14 C 2.168986 2.366151 2.587972 1.378028 2.108449 15 H 2.351980 2.039063 2.883866 2.122930 3.052394 16 H 2.609714 2.964953 2.584613 2.130497 2.432609 11 12 13 14 15 11 C 0.000000 12 H 1.072250 0.000000 13 H 1.072403 1.818696 0.000000 14 C 2.406240 3.378767 2.665636 0.000000 15 H 2.694632 3.750510 2.508749 1.069910 0.000000 16 H 3.373276 4.258854 3.726456 1.072720 1.811689 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 1.383321 -0.100144 -0.418930 2 1 0 1.594530 -0.141579 -1.472708 3 6 0 1.171937 1.138955 0.147112 4 1 0 1.424621 2.029030 -0.396019 5 1 0 1.153113 1.240968 1.212190 6 6 0 0.996235 -1.262856 0.206741 7 1 0 0.908858 -1.269575 1.274484 8 1 0 1.148063 -2.217222 -0.257825 9 6 0 -1.388658 0.099652 -0.416851 10 1 0 -1.613085 0.140653 -1.467821 11 6 0 -0.994534 1.261909 0.208551 12 1 0 -1.150458 2.217491 -0.252176 13 1 0 -0.909771 1.263805 1.277597 14 6 0 -1.168349 -1.137309 0.149145 15 1 0 -1.129003 -1.234535 1.213901 16 1 0 -1.426580 -2.030287 -0.386237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5563102 3.7216992 2.3712288 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 228.8558080743 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= 6.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(e)-berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.000259 -0.001370 -0.017664 Ang= -2.03 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=4724547. 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) = -231.600437179 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000120564 -0.001210728 -0.007486867 2 1 -0.000048363 0.000300975 0.000269638 3 6 -0.000373460 0.002950945 0.006931913 4 1 0.000256918 -0.000163405 -0.000838013 5 1 0.000104232 -0.001615320 -0.005453841 6 6 0.000857747 0.001312518 0.006095355 7 1 -0.001646222 -0.001273339 -0.007075637 8 1 -0.000137783 0.000097751 -0.000888904 9 6 -0.000029559 -0.001660027 0.006661529 10 1 0.000116009 0.000310208 -0.000397656 11 6 -0.001163053 0.000486401 -0.006422357 12 1 0.000166167 0.000032830 0.000827476 13 1 0.001990337 -0.000551159 0.006344426 14 6 0.000361359 0.002691755 -0.005841331 15 1 -0.000240201 -0.001637316 0.006539270 16 1 -0.000334691 -0.000072089 0.000734998 ------------------------------------------------------------------- Cartesian Forces: Max 0.007486867 RMS 0.003114837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004852012 RMS 0.001240519 Search for a saddle point. Step number 4 out of a maximum of 74 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 --- -0.12892 0.00063 0.00641 0.01591 0.02172 Eigenvalues --- 0.02212 0.02499 0.02791 0.02970 0.03211 Eigenvalues --- 0.03288 0.03818 0.04394 0.04538 0.08253 Eigenvalues --- 0.11352 0.11523 0.11574 0.11697 0.11725 Eigenvalues --- 0.12450 0.12923 0.15621 0.15973 0.19113 Eigenvalues --- 0.21106 0.22534 0.36836 0.39010 0.39091 Eigenvalues --- 0.39283 0.40207 0.40282 0.40315 0.40537 Eigenvalues --- 0.40641 0.40820 0.41525 0.47023 0.47785 Eigenvalues --- 0.54933 1.31652 Eigenvectors required to have negative eigenvalues: D12 D9 D23 D25 R9 1 0.26727 0.26462 -0.26221 -0.25138 -0.22932 R6 R3 D19 D18 R12 1 0.22882 0.19710 0.19461 0.19378 0.19274 RFO step: Lambda0=6.829528622D-06 Lambda=-4.00872122D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.946 Iteration 1 RMS(Cart)= 0.05570408 RMS(Int)= 0.00391750 Iteration 2 RMS(Cart)= 0.00496557 RMS(Int)= 0.00128656 Iteration 3 RMS(Cart)= 0.00002598 RMS(Int)= 0.00128641 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00128641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03247 0.00024 0.00000 0.00069 0.00069 2.03316 R2 2.60512 0.00101 0.00000 0.00524 0.00483 2.60995 R3 2.60014 0.00114 0.00000 0.01073 0.01056 2.61070 R4 2.02745 0.00029 0.00000 0.00095 0.00095 2.02840 R5 2.02223 0.00199 0.00000 0.00653 0.00604 2.02827 R6 3.90048 0.00355 0.00000 0.16909 0.16939 4.06988 R7 2.02453 0.00112 0.00000 0.00413 0.00459 2.02912 R8 2.02623 0.00034 0.00000 0.00173 0.00173 2.02796 R9 3.85327 0.00485 0.00000 0.19221 0.19187 4.04514 R10 2.03230 0.00022 0.00000 0.00197 0.00197 2.03427 R11 2.60296 0.00090 0.00000 0.00309 0.00366 2.60661 R12 2.60410 0.00082 0.00000 0.00450 0.00453 2.60863 R13 2.02626 0.00032 0.00000 0.00334 0.00334 2.02960 R14 2.02655 -0.00003 0.00000 0.00194 0.00244 2.02899 R15 2.02184 0.00160 0.00000 0.00525 0.00482 2.02666 R16 2.02715 0.00038 0.00000 0.00255 0.00255 2.02969 A1 2.05673 -0.00033 0.00000 0.00678 0.00658 2.06331 A2 2.05807 -0.00024 0.00000 0.00636 0.00694 2.06501 A3 2.12904 0.00012 0.00000 -0.03075 -0.03334 2.09570 A4 2.09637 -0.00041 0.00000 0.00307 0.00221 2.09857 A5 2.09099 0.00007 0.00000 -0.04043 -0.04327 2.04772 A6 2.01408 -0.00044 0.00000 0.00115 0.00080 2.01488 A7 1.62099 0.00072 0.00000 -0.04610 -0.04923 1.57176 A8 2.07310 0.00077 0.00000 -0.02225 -0.02606 2.04704 A9 2.11214 -0.00070 0.00000 -0.00892 -0.01007 2.10206 A10 2.02393 -0.00069 0.00000 -0.01032 -0.01206 2.01187 A11 1.62261 0.00049 0.00000 -0.05295 -0.04974 1.57288 A12 2.06150 -0.00046 0.00000 -0.01995 -0.02156 2.03994 A13 2.05892 -0.00045 0.00000 -0.01924 -0.02052 2.03839 A14 2.12372 0.00049 0.00000 0.02387 0.02552 2.14924 A15 2.11213 -0.00067 0.00000 -0.02934 -0.03128 2.08085 A16 2.06772 0.00080 0.00000 0.03355 0.03581 2.10353 A17 2.02445 -0.00077 0.00000 -0.02889 -0.03047 1.99399 A18 1.61820 -0.00054 0.00000 -0.05686 -0.05790 1.56031 A19 2.09001 0.00008 0.00000 0.01100 0.01084 2.10086 A20 2.09873 -0.00027 0.00000 -0.01895 -0.01986 2.07887 A21 2.01517 -0.00037 0.00000 -0.01803 -0.01918 1.99599 A22 1.63873 -0.00010 0.00000 -0.07912 -0.07776 1.56097 D1 -0.23092 -0.00148 0.00000 -0.06244 -0.06265 -0.29356 D2 -2.92990 0.00065 0.00000 0.03007 0.02835 -2.90154 D3 -3.06846 0.00025 0.00000 0.00242 0.00194 -3.06652 D4 0.51574 0.00238 0.00000 0.09494 0.09295 0.60869 D5 3.00116 -0.00107 0.00000 -0.08048 -0.08165 2.91951 D6 0.27959 0.00076 0.00000 0.03402 0.03332 0.31290 D7 -0.44470 -0.00281 0.00000 -0.14533 -0.14637 -0.59107 D8 3.11691 -0.00098 0.00000 -0.03083 -0.03141 3.08550 D9 -1.74624 -0.00193 0.00000 -0.14664 -0.14607 -1.89231 D10 1.81796 0.00010 0.00000 -0.05942 -0.06044 1.75752 D11 -0.09275 0.00050 0.00000 0.15159 0.14859 0.05584 D12 1.83455 0.00028 0.00000 0.07228 0.07171 1.90625 D13 -1.70627 -0.00149 0.00000 -0.03603 -0.03666 -1.74293 D14 -0.08288 0.00022 0.00000 -0.00058 -0.00005 -0.08292 D15 0.27716 0.00078 0.00000 0.02378 0.02381 0.30097 D16 2.98595 -0.00107 0.00000 -0.04705 -0.04644 2.93951 D17 3.11607 -0.00090 0.00000 -0.03767 -0.03744 3.07862 D18 -0.45833 -0.00275 0.00000 -0.10850 -0.10769 -0.56603 D19 -2.93795 0.00029 0.00000 0.01059 0.01132 -2.92664 D20 -0.23231 -0.00128 0.00000 -0.06149 -0.06112 -0.29343 D21 0.50590 0.00197 0.00000 0.07209 0.07270 0.57860 D22 -3.07164 0.00041 0.00000 0.00001 0.00026 -3.07138 D23 1.84724 0.00049 0.00000 -0.05280 -0.05196 1.79528 D24 -1.70576 -0.00128 0.00000 -0.12123 -0.12018 -1.82595 D25 -1.74921 -0.00119 0.00000 -0.03753 -0.03774 -1.78695 D26 1.80829 0.00028 0.00000 0.03190 0.03209 1.84037 Item Value Threshold Converged? Maximum Force 0.004852 0.000450 NO RMS Force 0.001241 0.000300 NO Maximum Displacement 0.216561 0.001800 NO RMS Displacement 0.056974 0.001200 NO Predicted change in Energy=-2.457358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.763077 -0.096933 -1.791147 2 1 0 5.759873 0.958219 -2.001412 3 6 0 6.964055 -0.693209 -1.460069 4 1 0 7.891221 -0.195819 -1.672485 5 1 0 7.002208 -1.765745 -1.474763 6 6 0 4.570751 -0.698162 -1.436905 7 1 0 4.542186 -1.771543 -1.435040 8 1 0 3.635336 -0.215331 -1.645544 9 6 0 5.786967 -0.134433 0.998952 10 1 0 5.796581 0.927271 1.176482 11 6 0 6.993022 -0.724980 0.683800 12 1 0 7.905418 -0.199468 0.895668 13 1 0 7.091385 -1.794138 0.676889 14 6 0 4.566167 -0.703806 0.697227 15 1 0 4.448665 -1.769793 0.703510 16 1 0 3.667051 -0.157677 0.913919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075903 0.000000 3 C 1.381125 2.114313 0.000000 4 H 2.133742 2.445943 1.073384 0.000000 5 H 2.102493 3.039858 1.073315 1.814967 0.000000 6 C 1.381524 2.115722 2.393422 3.366507 2.655777 7 H 2.102786 3.042226 2.651204 3.708816 2.460350 8 H 2.136001 2.453063 3.367957 4.256014 3.710630 9 C 2.790454 3.193244 2.782903 3.401210 3.202695 10 H 3.139577 3.178257 3.307621 3.710183 3.966734 11 C 2.834179 3.400614 2.144300 2.576596 2.396387 12 H 3.437894 3.786381 2.584461 2.568195 2.981267 13 H 3.276600 4.064688 2.407249 2.951934 2.153686 14 C 2.827171 3.386726 3.225509 4.114555 3.432135 15 H 3.278636 4.059300 3.488165 4.469221 3.356407 16 H 3.422631 3.758229 4.097908 4.953236 4.406241 6 7 8 9 10 6 C 0.000000 7 H 1.073763 0.000000 8 H 1.073152 1.813418 0.000000 9 C 2.780354 3.186523 3.410193 0.000000 10 H 3.312776 3.959439 3.733677 1.076488 0.000000 11 C 3.219551 3.404611 4.118208 1.379361 2.098605 12 H 4.099951 4.383486 4.969065 2.121965 2.407404 13 H 3.467403 3.310464 4.453156 2.135381 3.054862 14 C 2.134144 2.384786 2.567806 1.380426 2.098575 15 H 2.396804 2.140595 2.931878 2.133715 3.052005 16 H 2.575883 2.981281 2.560309 2.121748 2.404360 11 12 13 14 15 11 C 0.000000 12 H 1.074019 0.000000 13 H 1.073695 1.803743 0.000000 14 C 2.426985 3.382947 2.750630 0.000000 15 H 2.750595 3.801577 2.642966 1.072462 0.000000 16 H 3.381844 4.238612 3.802664 1.074068 1.803915 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 1.411890 -0.007452 -0.411943 2 1 0 1.636532 -0.013549 -1.464115 3 6 0 1.068536 1.194396 0.175571 4 1 0 1.284487 2.120587 -0.322112 5 1 0 1.068471 1.236294 1.248068 6 6 0 1.053633 -1.198944 0.188563 7 1 0 1.037232 -1.223818 1.261913 8 1 0 1.272089 -2.135273 -0.288112 9 6 0 -1.378528 0.006727 -0.412540 10 1 0 -1.541597 0.012060 -1.476591 11 6 0 -1.075655 1.215913 0.178032 12 1 0 -1.283511 2.125741 -0.353500 13 1 0 -1.083665 1.317980 1.246835 14 6 0 -1.080349 -1.211033 0.165149 15 1 0 -1.100757 -1.324885 1.231355 16 1 0 -1.286445 -2.112783 -0.380739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5478508 3.7530352 2.3787647 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 228.9336819957 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= 7.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(e)-berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999476 0.000309 0.005303 -0.031945 Ang= 3.71 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=4724519. 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) = -231.602117134 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0016 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 0.001130829 0.002162047 0.003594761 2 1 -0.000184231 0.000144360 0.000381151 3 6 -0.000054892 -0.000671193 -0.002634747 4 1 0.000244589 -0.000400957 -0.000374503 5 1 0.002640687 -0.000461787 -0.000279486 6 6 -0.000969000 -0.001806574 -0.000751760 7 1 -0.002461348 -0.000244869 -0.001364049 8 1 -0.000230499 0.000056626 -0.000311660 9 6 0.000794290 -0.000945733 0.003526428 10 1 0.000175072 -0.000038112 0.000474693 11 6 0.000244855 0.001191867 -0.002158044 12 1 0.000075063 0.000356479 -0.000632296 13 1 -0.002219689 -0.000061001 0.002152218 14 6 -0.000897330 0.001584388 -0.003851196 15 1 0.001812739 -0.000934489 0.002440923 16 1 -0.000101135 0.000068948 -0.000212434 ------------------------------------------------------------------- Cartesian Forces: Max 0.003851196 RMS 0.001484452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003059751 RMS 0.001045777 Search for a saddle point. Step number 5 out of a maximum of 74 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 --- -0.12782 0.00427 0.00780 0.01761 0.02171 Eigenvalues --- 0.02266 0.02496 0.02846 0.02933 0.03238 Eigenvalues --- 0.03348 0.03797 0.04385 0.04513 0.08397 Eigenvalues --- 0.10997 0.11251 0.11313 0.11379 0.11527 Eigenvalues --- 0.12248 0.12863 0.15476 0.15791 0.18938 Eigenvalues --- 0.20878 0.22520 0.36760 0.39006 0.39078 Eigenvalues --- 0.39277 0.40161 0.40282 0.40303 0.40532 Eigenvalues --- 0.40637 0.40794 0.41543 0.47009 0.47807 Eigenvalues --- 0.54955 1.32074 Eigenvectors required to have negative eigenvalues: D12 D23 D9 D25 R6 1 0.26341 -0.26276 0.25882 -0.25228 0.23710 R9 D19 R12 D18 R3 1 -0.22383 0.19813 0.19597 0.19348 0.19302 RFO step: Lambda0=1.502825865D-05 Lambda=-3.36025180D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.942 Iteration 1 RMS(Cart)= 0.07699090 RMS(Int)= 0.00800209 Iteration 2 RMS(Cart)= 0.01398520 RMS(Int)= 0.00202391 Iteration 3 RMS(Cart)= 0.00013831 RMS(Int)= 0.00202111 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00202111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 0.00007 0.00000 0.00191 0.00191 2.03508 R2 2.60995 0.00109 0.00000 0.00262 0.00310 2.61305 R3 2.61070 0.00225 0.00000 0.00261 0.00349 2.61419 R4 2.02840 0.00010 0.00000 0.00266 0.00266 2.03106 R5 2.02827 -0.00016 0.00000 0.00239 0.00223 2.03050 R6 4.06988 0.00093 0.00000 0.14451 0.14409 4.21396 R7 2.02912 -0.00029 0.00000 0.00195 0.00229 2.03141 R8 2.02796 0.00029 0.00000 0.00319 0.00319 2.03115 R9 4.04514 0.00068 0.00000 0.16302 0.16336 4.20850 R10 2.03427 0.00004 0.00000 -0.00048 -0.00048 2.03378 R11 2.60661 -0.00043 0.00000 0.00730 0.00662 2.61324 R12 2.60863 0.00085 0.00000 0.00388 0.00321 2.61184 R13 2.02960 0.00011 0.00000 -0.00023 -0.00023 2.02937 R14 2.02899 0.00063 0.00000 0.00104 0.00127 2.03026 R15 2.02666 0.00144 0.00000 0.00458 0.00432 2.03098 R16 2.02969 0.00008 0.00000 -0.00049 -0.00049 2.02921 A1 2.06331 -0.00038 0.00000 -0.03271 -0.03429 2.02902 A2 2.06501 -0.00053 0.00000 -0.03161 -0.03402 2.03099 A3 2.09570 0.00115 0.00000 0.05907 0.06358 2.15928 A4 2.09857 0.00021 0.00000 -0.02518 -0.02611 2.07247 A5 2.04772 0.00158 0.00000 0.05647 0.05797 2.10569 A6 2.01488 -0.00089 0.00000 -0.02852 -0.02952 1.98537 A7 1.57176 -0.00283 0.00000 -0.06037 -0.05639 1.51537 A8 2.04704 0.00096 0.00000 0.06178 0.06608 2.11312 A9 2.10206 -0.00006 0.00000 -0.03405 -0.03633 2.06573 A10 2.01187 -0.00045 0.00000 -0.03203 -0.03310 1.97877 A11 1.57288 -0.00306 0.00000 -0.04817 -0.05094 1.52194 A12 2.03994 -0.00021 0.00000 0.02221 0.02392 2.06386 A13 2.03839 0.00008 0.00000 0.02359 0.02410 2.06249 A14 2.14924 -0.00001 0.00000 -0.06320 -0.06707 2.08217 A15 2.08085 -0.00008 0.00000 0.00951 0.00947 2.09032 A16 2.10353 -0.00067 0.00000 -0.06448 -0.07035 2.03318 A17 1.99399 0.00040 0.00000 0.01015 0.00941 2.00340 A18 1.56031 0.00024 0.00000 -0.03609 -0.03128 1.52902 A19 2.10086 -0.00043 0.00000 -0.07241 -0.07557 2.02528 A20 2.07887 -0.00018 0.00000 0.01798 0.01740 2.09627 A21 1.99599 0.00009 0.00000 0.01578 0.01610 2.01210 A22 1.56097 -0.00041 0.00000 -0.03916 -0.04359 1.51738 D1 -0.29356 0.00034 0.00000 -0.03080 -0.03043 -0.32399 D2 -2.90154 -0.00119 0.00000 -0.02849 -0.02650 -2.92804 D3 -3.06652 -0.00026 0.00000 -0.00803 -0.00806 -3.07458 D4 0.60869 -0.00179 0.00000 -0.00572 -0.00414 0.60455 D5 2.91951 0.00026 0.00000 -0.02462 -0.02345 2.89607 D6 0.31290 -0.00053 0.00000 -0.00726 -0.00672 0.30619 D7 -0.59107 0.00090 0.00000 -0.04762 -0.04586 -0.63693 D8 3.08550 0.00011 0.00000 -0.03025 -0.02913 3.05638 D9 -1.89231 0.00248 0.00000 0.07043 0.06871 -1.82360 D10 1.75752 0.00073 0.00000 0.07322 0.07312 1.83064 D11 0.05584 -0.00165 0.00000 -0.09951 -0.09728 -0.04144 D12 1.90625 -0.00166 0.00000 -0.13457 -0.13216 1.77409 D13 -1.74293 -0.00082 0.00000 -0.15359 -0.15105 -1.89398 D14 -0.08292 0.00191 0.00000 0.22414 0.22028 0.13736 D15 0.30097 0.00002 0.00000 0.01755 0.01687 0.31785 D16 2.93951 -0.00063 0.00000 -0.07953 -0.08122 2.85829 D17 3.07862 -0.00040 0.00000 -0.03129 -0.03172 3.04691 D18 -0.56603 -0.00106 0.00000 -0.12837 -0.12981 -0.69584 D19 -2.92664 0.00070 0.00000 0.03150 0.02913 -2.89751 D20 -0.29343 -0.00041 0.00000 -0.04869 -0.04909 -0.34253 D21 0.57860 0.00118 0.00000 0.08054 0.07770 0.65630 D22 -3.07138 0.00007 0.00000 0.00035 -0.00052 -3.07191 D23 1.79528 0.00161 0.00000 0.13218 0.13161 1.92689 D24 -1.82595 0.00087 0.00000 0.04081 0.03988 -1.78607 D25 -1.78695 -0.00195 0.00000 -0.18919 -0.18853 -1.97548 D26 1.84037 -0.00082 0.00000 -0.11473 -0.11613 1.72424 Item Value Threshold Converged? Maximum Force 0.003060 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.310448 0.001800 NO RMS Displacement 0.080733 0.001200 NO Predicted change in Energy=-2.182752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.769138 -0.143420 -1.764935 2 1 0 5.790825 0.922615 -1.916091 3 6 0 6.978432 -0.743514 -1.465705 4 1 0 7.887133 -0.215542 -1.690829 5 1 0 7.080948 -1.812753 -1.493237 6 6 0 4.539825 -0.694494 -1.450577 7 1 0 4.377904 -1.755915 -1.502908 8 1 0 3.655379 -0.117768 -1.651627 9 6 0 5.780242 -0.097800 1.024576 10 1 0 5.765472 0.961031 1.216753 11 6 0 6.980196 -0.680074 0.659355 12 1 0 7.902974 -0.165966 0.852813 13 1 0 7.036333 -1.750277 0.735375 14 6 0 4.594397 -0.713404 0.670915 15 1 0 4.589151 -1.787278 0.713870 16 1 0 3.655617 -0.240990 0.891334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076916 0.000000 3 C 1.382767 2.095051 0.000000 4 H 2.120518 2.395965 1.074790 0.000000 5 H 2.140406 3.053761 1.074495 1.800017 0.000000 6 C 1.383370 2.096842 2.439146 3.389924 2.776621 7 H 2.145770 3.056401 2.790893 3.837023 2.703659 8 H 2.116949 2.390078 3.386563 4.233065 3.825256 9 C 2.789906 3.112697 2.837975 3.438936 3.312444 10 H 3.179667 3.133182 3.401812 3.786793 4.094924 11 C 2.762579 3.258241 2.126007 2.561580 2.434495 12 H 3.377332 3.648700 2.562004 2.544175 2.981877 13 H 3.230994 3.965591 2.421090 2.994284 2.229934 14 C 2.763741 3.286427 3.201511 4.082624 3.474919 15 H 3.199861 3.962857 3.398330 4.373742 3.328817 16 H 3.395917 3.714125 4.104785 4.957211 4.459766 6 7 8 9 10 6 C 0.000000 7 H 1.074974 0.000000 8 H 1.074840 1.796576 0.000000 9 C 2.832148 3.332277 3.417237 0.000000 10 H 3.370107 4.087015 3.720739 1.076231 0.000000 11 C 3.226056 3.550316 4.087938 1.382866 2.116476 12 H 4.110440 4.528077 4.931187 2.130760 2.443663 13 H 3.482185 3.475225 4.449013 2.095729 3.032821 14 C 2.122279 2.420580 2.575022 1.382127 2.114968 15 H 2.425168 2.227042 3.042165 2.090352 3.031473 16 H 2.544020 2.923882 2.545944 2.133610 2.449947 11 12 13 14 15 11 C 0.000000 12 H 1.073896 0.000000 13 H 1.074367 1.809669 0.000000 14 C 2.386060 3.358491 2.653736 0.000000 15 H 2.635521 3.691799 2.447556 1.074746 0.000000 16 H 3.361464 4.248194 3.705605 1.073809 1.814934 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 1.370352 0.050371 -0.409930 2 1 0 1.502837 0.073728 -1.478410 3 6 0 1.031518 1.248872 0.190762 4 1 0 1.210251 2.163813 -0.344132 5 1 0 1.072481 1.356977 1.259020 6 6 0 1.116066 -1.188479 0.150696 7 1 0 1.192568 -1.343598 1.211665 8 1 0 1.343819 -2.066350 -0.426150 9 6 0 -1.417621 -0.053475 -0.409004 10 1 0 -1.626508 -0.080637 -1.464419 11 6 0 -1.092569 1.162951 0.162808 12 1 0 -1.332356 2.074796 -0.351285 13 1 0 -1.153129 1.220460 1.233924 14 6 0 -1.005271 -1.221142 0.204833 15 1 0 -1.030209 -1.223586 1.279286 16 1 0 -1.194606 -2.170193 -0.260485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5397923 3.7725747 2.3844939 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 228.9692068421 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= 7.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(e)-berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 0.000348 -0.009865 -0.018760 Ang= 2.43 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=4724519. 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) = -231.601305778 A.U. after 13 cycles NFock= 13 Conv=0.64D-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 0.000609111 -0.001999955 -0.002229900 2 1 -0.000121355 -0.000134819 -0.000688622 3 6 -0.001002869 0.001852834 0.001298685 4 1 -0.000246760 0.000403943 0.000767109 5 1 -0.003002890 -0.000156040 0.000372859 6 6 0.000604208 0.000709478 0.001296923 7 1 0.003867108 -0.000071061 0.000298574 8 1 0.000038812 0.000548940 0.001218371 9 6 -0.000124196 0.005549495 -0.008978452 10 1 0.000067601 0.000166151 -0.000340870 11 6 0.002761419 -0.002356856 0.007095391 12 1 0.000393655 -0.000275149 0.000065819 13 1 0.002802041 -0.000934523 -0.003784145 14 6 -0.002516359 -0.001992259 0.006435723 15 1 -0.003878004 -0.000701565 -0.003291004 16 1 -0.000251523 -0.000608613 0.000463537 ------------------------------------------------------------------- Cartesian Forces: Max 0.008978452 RMS 0.002591906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004421897 RMS 0.001623637 Search for a saddle point. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12710 0.00631 0.01521 0.01966 0.02177 Eigenvalues --- 0.02331 0.02502 0.02897 0.03229 0.03336 Eigenvalues --- 0.03430 0.03781 0.04474 0.04535 0.08639 Eigenvalues --- 0.10663 0.11059 0.11207 0.11322 0.11430 Eigenvalues --- 0.12128 0.12829 0.15306 0.15738 0.18821 Eigenvalues --- 0.20761 0.22460 0.36664 0.39006 0.39079 Eigenvalues --- 0.39273 0.40104 0.40272 0.40305 0.40529 Eigenvalues --- 0.40633 0.40762 0.41538 0.47041 0.48181 Eigenvalues --- 0.54974 1.31879 Eigenvectors required to have negative eigenvalues: D9 D12 D23 D25 R6 1 0.26251 0.25775 -0.25470 -0.25100 0.24024 R9 D5 R12 R3 D19 1 -0.22553 -0.19437 0.19419 0.19363 0.19358 RFO step: Lambda0=8.181958088D-07 Lambda=-2.95362589D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04412199 RMS(Int)= 0.00240831 Iteration 2 RMS(Cart)= 0.00347551 RMS(Int)= 0.00064442 Iteration 3 RMS(Cart)= 0.00000921 RMS(Int)= 0.00064440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03508 -0.00004 0.00000 -0.00079 -0.00079 2.03429 R2 2.61305 -0.00235 0.00000 -0.00260 -0.00259 2.61046 R3 2.61419 -0.00155 0.00000 -0.00403 -0.00388 2.61031 R4 2.03106 -0.00017 0.00000 -0.00138 -0.00138 2.02968 R5 2.03050 0.00079 0.00000 -0.00045 -0.00052 2.02998 R6 4.21396 -0.00122 0.00000 -0.05977 -0.05993 4.15404 R7 2.03141 0.00036 0.00000 -0.00181 -0.00173 2.02968 R8 2.03115 0.00003 0.00000 -0.00132 -0.00132 2.02984 R9 4.20850 -0.00142 0.00000 -0.06651 -0.06636 4.14214 R10 2.03378 0.00010 0.00000 0.00041 0.00041 2.03419 R11 2.61324 0.00349 0.00000 -0.00032 -0.00039 2.61284 R12 2.61184 0.00345 0.00000 0.00009 0.00002 2.61186 R13 2.02937 0.00022 0.00000 0.00046 0.00046 2.02983 R14 2.03026 0.00007 0.00000 -0.00026 -0.00018 2.03008 R15 2.03098 0.00019 0.00000 0.00048 0.00039 2.03137 R16 2.02921 0.00005 0.00000 0.00048 0.00048 2.02969 A1 2.02902 0.00016 0.00000 0.01753 0.01723 2.04625 A2 2.03099 -0.00008 0.00000 0.01663 0.01605 2.04704 A3 2.15928 -0.00011 0.00000 -0.03032 -0.02936 2.12992 A4 2.07247 -0.00028 0.00000 0.01267 0.01252 2.08499 A5 2.10569 -0.00103 0.00000 -0.02673 -0.02636 2.07933 A6 1.98537 0.00086 0.00000 0.01402 0.01370 1.99907 A7 1.51537 0.00087 0.00000 0.02470 0.02591 1.54129 A8 2.11312 -0.00058 0.00000 -0.03402 -0.03270 2.08042 A9 2.06573 -0.00050 0.00000 0.01888 0.01827 2.08400 A10 1.97877 0.00074 0.00000 0.02061 0.02025 1.99902 A11 1.52194 0.00057 0.00000 0.02290 0.02176 1.54370 A12 2.06386 -0.00044 0.00000 -0.01428 -0.01404 2.04982 A13 2.06249 -0.00021 0.00000 -0.01266 -0.01277 2.04972 A14 2.08217 0.00146 0.00000 0.04322 0.04206 2.12423 A15 2.09032 0.00041 0.00000 -0.00233 -0.00275 2.08757 A16 2.03318 0.00237 0.00000 0.04536 0.04332 2.07650 A17 2.00340 -0.00087 0.00000 -0.00350 -0.00417 1.99923 A18 1.52902 -0.00259 0.00000 0.01193 0.01345 1.54247 A19 2.02528 0.00183 0.00000 0.05108 0.04983 2.07511 A20 2.09627 0.00082 0.00000 -0.00617 -0.00671 2.08956 A21 2.01210 -0.00103 0.00000 -0.01068 -0.01098 2.00112 A22 1.51738 -0.00212 0.00000 0.03061 0.02909 1.54647 D1 -0.32399 -0.00002 0.00000 0.01621 0.01637 -0.30762 D2 -2.92804 0.00066 0.00000 0.01186 0.01247 -2.91557 D3 -3.07458 0.00009 0.00000 0.00044 0.00062 -3.07396 D4 0.60455 0.00077 0.00000 -0.00390 -0.00327 0.60128 D5 2.89607 -0.00055 0.00000 0.01150 0.01200 2.90806 D6 0.30619 -0.00010 0.00000 -0.00631 -0.00618 0.30001 D7 -0.63693 -0.00062 0.00000 0.02746 0.02798 -0.60895 D8 3.05638 -0.00016 0.00000 0.00964 0.00981 3.06619 D9 -1.82360 -0.00228 0.00000 -0.03084 -0.03101 -1.85461 D10 1.83064 -0.00133 0.00000 -0.03539 -0.03515 1.79549 D11 -0.04144 0.00163 0.00000 0.04476 0.04562 0.00419 D12 1.77409 0.00295 0.00000 0.06927 0.06961 1.84369 D13 -1.89398 0.00217 0.00000 0.08683 0.08738 -1.80660 D14 0.13736 -0.00260 0.00000 -0.11786 -0.11914 0.01822 D15 0.31785 -0.00130 0.00000 -0.02034 -0.02064 0.29721 D16 2.85829 0.00174 0.00000 0.04726 0.04672 2.90501 D17 3.04691 0.00078 0.00000 0.01924 0.01901 3.06592 D18 -0.69584 0.00381 0.00000 0.08684 0.08637 -0.60947 D19 -2.89751 -0.00132 0.00000 -0.02231 -0.02312 -2.92063 D20 -0.34253 0.00121 0.00000 0.03547 0.03541 -0.30712 D21 0.65630 -0.00334 0.00000 -0.06147 -0.06247 0.59383 D22 -3.07191 -0.00080 0.00000 -0.00369 -0.00394 -3.07584 D23 1.92689 -0.00383 0.00000 -0.07328 -0.07352 1.85337 D24 -1.78607 -0.00058 0.00000 -0.00973 -0.01002 -1.79609 D25 -1.97548 0.00442 0.00000 0.11550 0.11557 -1.85991 D26 1.72424 0.00144 0.00000 0.06031 0.05979 1.78403 Item Value Threshold Converged? Maximum Force 0.004422 0.000450 NO RMS Force 0.001624 0.000300 NO Maximum Displacement 0.164648 0.001800 NO RMS Displacement 0.043656 0.001200 NO Predicted change in Energy=-1.610898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.766564 -0.119360 -1.770844 2 1 0 5.773042 0.943071 -1.944190 3 6 0 6.973049 -0.716997 -1.461842 4 1 0 7.889341 -0.199916 -1.677816 5 1 0 7.048228 -1.788239 -1.489016 6 6 0 4.556421 -0.700546 -1.445550 7 1 0 4.463207 -1.770057 -1.478158 8 1 0 3.645212 -0.167164 -1.642996 9 6 0 5.783700 -0.114461 1.001272 10 1 0 5.784056 0.947582 1.176777 11 6 0 6.989502 -0.706739 0.674179 12 1 0 7.907510 -0.183854 0.868169 13 1 0 7.069780 -1.777441 0.709075 14 6 0 4.574825 -0.708366 0.691123 15 1 0 4.502023 -1.780621 0.713398 16 1 0 3.657504 -0.192441 0.905501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076499 0.000000 3 C 1.381398 2.104401 0.000000 4 H 2.126341 2.419938 1.074062 0.000000 5 H 2.123028 3.048498 1.074220 1.807176 0.000000 6 C 1.381318 2.104825 2.416739 3.378303 2.719204 7 H 2.123490 3.048594 2.721858 3.774070 2.585109 8 H 2.125738 2.418885 3.377814 4.244398 3.772547 9 C 2.772174 3.129575 2.800809 3.408598 3.256086 10 H 3.134827 3.120990 3.338688 3.727959 4.023593 11 C 2.796199 3.325283 2.136109 2.568746 2.419194 12 H 3.398853 3.706113 2.566400 2.546100 2.978042 13 H 3.255397 4.015288 2.418012 2.976157 2.198223 14 C 2.797938 3.332844 3.222858 4.105656 3.469417 15 H 3.245044 4.012077 3.459615 4.437392 3.366577 16 H 3.408269 3.726343 4.107592 4.958027 4.447167 6 7 8 9 10 6 C 0.000000 7 H 1.074061 0.000000 8 H 1.074143 1.807084 0.000000 9 C 2.799401 3.260718 3.401186 0.000000 10 H 3.331667 4.022299 3.710584 1.076447 0.000000 11 C 3.226944 3.485021 4.104231 1.382657 2.107720 12 H 4.104882 4.459206 4.947060 2.129107 2.425787 13 H 3.481248 3.402686 4.455659 2.122471 3.049194 14 C 2.136766 2.417732 2.570057 1.382135 2.107193 15 H 2.414658 2.191925 2.981603 2.121711 3.049823 16 H 2.567813 2.969826 2.548652 2.129780 2.428058 11 12 13 14 15 11 C 0.000000 12 H 1.074141 0.000000 13 H 1.074274 1.807380 0.000000 14 C 2.414737 3.378350 2.714414 0.000000 15 H 2.709670 3.764433 2.567763 1.074954 0.000000 16 H 3.379382 4.250178 3.767551 1.074065 1.808987 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 1.384942 0.006169 -0.412031 2 1 0 1.556956 0.011262 -1.474686 3 6 0 1.063713 1.211089 0.182308 4 1 0 1.269231 2.128062 -0.337819 5 1 0 1.091342 1.289828 1.253282 6 6 0 1.073339 -1.205613 0.173227 7 1 0 1.108207 -1.295205 1.242977 8 1 0 1.279924 -2.116276 -0.357619 9 6 0 -1.387203 -0.006452 -0.413623 10 1 0 -1.563953 -0.011224 -1.475449 11 6 0 -1.072371 1.204593 0.174588 12 1 0 -1.276819 2.118865 -0.350851 13 1 0 -1.106865 1.287762 1.245083 14 6 0 -1.063398 -1.210111 0.183580 15 1 0 -1.083625 -1.279872 1.256078 16 1 0 -1.268526 -2.131251 -0.329293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5257200 3.7727784 2.3829255 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 228.8827956518 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= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(e)-berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.000393 0.005200 0.015088 Ang= -1.83 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=4724547. 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) = -231.602773781 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 -0.000142722 -0.000082164 -0.001046626 2 1 -0.000038371 -0.000013337 -0.000001063 3 6 0.000135935 0.000065528 0.000030832 4 1 0.000008909 0.000025940 0.000137959 5 1 -0.000479483 -0.000098002 0.000024162 6 6 -0.000132844 0.000407488 -0.000457787 7 1 0.000543018 -0.000164277 0.000130556 8 1 0.000009279 -0.000066445 0.000034460 9 6 -0.000117140 -0.000937186 0.000611485 10 1 -0.000017141 -0.000068334 -0.000112409 11 6 -0.000398670 0.000496115 0.000023606 12 1 -0.000205951 0.000041420 0.000259744 13 1 -0.000346892 -0.000033645 -0.000227699 14 6 0.000823090 -0.000168421 0.000326661 15 1 0.000165580 0.000518419 0.000254497 16 1 0.000193403 0.000076901 0.000011623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046626 RMS 0.000333438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001909781 RMS 0.000587952 Search for a saddle point. Step number 7 out of a maximum of 74 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 --- -0.12783 0.00636 0.01581 0.01922 0.02188 Eigenvalues --- 0.02316 0.02512 0.02917 0.03222 0.03348 Eigenvalues --- 0.03608 0.03806 0.04492 0.04528 0.08675 Eigenvalues --- 0.10943 0.11252 0.11333 0.11446 0.11520 Eigenvalues --- 0.12207 0.13003 0.15448 0.15780 0.18916 Eigenvalues --- 0.20891 0.22512 0.36733 0.39009 0.39085 Eigenvalues --- 0.39277 0.40130 0.40283 0.40323 0.40533 Eigenvalues --- 0.40636 0.40776 0.41555 0.47048 0.48252 Eigenvalues --- 0.55055 1.32618 Eigenvectors required to have negative eigenvalues: D9 D12 D23 D25 R6 1 0.26225 0.25897 -0.25699 -0.25568 0.23779 R9 D19 R12 R3 D5 1 -0.22487 0.19769 0.19542 0.19350 -0.19107 RFO step: Lambda0=9.123804848D-07 Lambda=-7.72956615D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01207482 RMS(Int)= 0.00009818 Iteration 2 RMS(Cart)= 0.00011497 RMS(Int)= 0.00001785 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03429 -0.00001 0.00000 -0.00033 -0.00033 2.03396 R2 2.61046 -0.00005 0.00000 0.00067 0.00068 2.61114 R3 2.61031 -0.00032 0.00000 0.00077 0.00078 2.61109 R4 2.02968 -0.00001 0.00000 -0.00029 -0.00029 2.02939 R5 2.02998 0.00010 0.00000 0.00014 0.00014 2.03012 R6 4.15404 0.00040 0.00000 -0.01468 -0.01467 4.13937 R7 2.02968 0.00012 0.00000 0.00004 0.00005 2.02973 R8 2.02984 -0.00005 0.00000 -0.00041 -0.00041 2.02943 R9 4.14214 0.00074 0.00000 -0.00660 -0.00660 4.13554 R10 2.03419 -0.00009 0.00000 -0.00020 -0.00020 2.03399 R11 2.61284 -0.00107 0.00000 -0.00266 -0.00266 2.61018 R12 2.61186 -0.00120 0.00000 -0.00170 -0.00172 2.61014 R13 2.02983 -0.00011 0.00000 -0.00049 -0.00049 2.02935 R14 2.03008 -0.00006 0.00000 -0.00035 -0.00034 2.02974 R15 2.03137 -0.00057 0.00000 -0.00218 -0.00219 2.02918 R16 2.02969 -0.00013 0.00000 -0.00044 -0.00044 2.02925 A1 2.04625 0.00055 0.00000 0.00518 0.00517 2.05142 A2 2.04704 0.00039 0.00000 0.00353 0.00352 2.05055 A3 2.12992 -0.00105 0.00000 -0.00908 -0.00906 2.12086 A4 2.08499 0.00028 0.00000 0.00446 0.00446 2.08945 A5 2.07933 -0.00074 0.00000 -0.00788 -0.00789 2.07144 A6 1.99907 0.00027 0.00000 0.00354 0.00355 2.00262 A7 1.54129 0.00187 0.00000 0.00557 0.00561 1.54689 A8 2.08042 -0.00056 0.00000 -0.00832 -0.00830 2.07212 A9 2.08400 0.00030 0.00000 0.00536 0.00535 2.08935 A10 1.99902 0.00021 0.00000 0.00355 0.00355 2.00257 A11 1.54370 0.00191 0.00000 0.00386 0.00383 1.54753 A12 2.04982 0.00026 0.00000 -0.00014 -0.00013 2.04969 A13 2.04972 0.00031 0.00000 0.00022 0.00023 2.04995 A14 2.12423 -0.00067 0.00000 -0.00080 -0.00082 2.12341 A15 2.08757 0.00000 0.00000 -0.00014 -0.00013 2.08744 A16 2.07650 -0.00063 0.00000 -0.00389 -0.00390 2.07260 A17 1.99923 0.00044 0.00000 0.00347 0.00347 2.00270 A18 1.54247 0.00166 0.00000 0.00401 0.00408 1.54655 A19 2.07511 -0.00052 0.00000 -0.00227 -0.00228 2.07283 A20 2.08956 0.00003 0.00000 -0.00211 -0.00212 2.08745 A21 2.00112 0.00032 0.00000 0.00128 0.00128 2.00240 A22 1.54647 0.00178 0.00000 0.00108 0.00101 1.54748 D1 -0.30762 -0.00008 0.00000 0.00424 0.00423 -0.30339 D2 -2.91557 0.00020 0.00000 0.00295 0.00296 -2.91261 D3 -3.07396 0.00016 0.00000 0.00445 0.00445 -3.06951 D4 0.60128 0.00045 0.00000 0.00317 0.00317 0.60446 D5 2.90806 0.00011 0.00000 0.00710 0.00711 2.91517 D6 0.30001 0.00015 0.00000 0.00485 0.00485 0.30486 D7 -0.60895 -0.00011 0.00000 0.00722 0.00724 -0.60171 D8 3.06619 -0.00006 0.00000 0.00496 0.00497 3.07116 D9 -1.85461 -0.00030 0.00000 0.00038 0.00036 -1.85425 D10 1.79549 -0.00005 0.00000 -0.00133 -0.00134 1.79415 D11 0.00419 0.00010 0.00000 -0.00404 -0.00407 0.00011 D12 1.84369 0.00002 0.00000 0.01189 0.01190 1.85560 D13 -1.80660 0.00001 0.00000 0.01481 0.01482 -1.79178 D14 0.01822 -0.00035 0.00000 -0.02207 -0.02208 -0.00386 D15 0.29721 0.00030 0.00000 0.00909 0.00908 0.30629 D16 2.90501 0.00005 0.00000 0.00899 0.00897 2.91398 D17 3.06592 0.00010 0.00000 0.00698 0.00697 3.07289 D18 -0.60947 -0.00016 0.00000 0.00689 0.00686 -0.60261 D19 -2.92063 0.00016 0.00000 0.00784 0.00781 -2.91281 D20 -0.30712 -0.00009 0.00000 0.00179 0.00179 -0.30533 D21 0.59383 0.00038 0.00000 0.01002 0.00999 0.60382 D22 -3.07584 0.00013 0.00000 0.00396 0.00397 -3.07188 D23 1.85337 0.00016 0.00000 -0.00043 -0.00043 1.85294 D24 -1.79609 -0.00019 0.00000 -0.00145 -0.00146 -1.79756 D25 -1.85991 -0.00015 0.00000 0.00874 0.00875 -1.85116 D26 1.78403 0.00016 0.00000 0.01542 0.01543 1.79945 Item Value Threshold Converged? Maximum Force 0.001910 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.045237 0.001800 NO RMS Displacement 0.012082 0.001200 NO Predicted change in Energy=-3.829970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.765062 -0.113834 -1.777764 2 1 0 5.765434 0.947502 -1.956756 3 6 0 6.971848 -0.709194 -1.463977 4 1 0 7.890313 -0.194370 -1.675303 5 1 0 7.040608 -1.780938 -1.491231 6 6 0 4.560593 -0.704295 -1.446419 7 1 0 4.487145 -1.775610 -1.469943 8 1 0 3.641215 -0.186307 -1.645792 9 6 0 5.785553 -0.115715 1.004912 10 1 0 5.790887 0.945645 1.183799 11 6 0 6.987128 -0.711566 0.674713 12 1 0 7.907698 -0.196890 0.876916 13 1 0 7.056368 -1.783147 0.699170 14 6 0 4.575043 -0.702654 0.691935 15 1 0 4.497727 -1.773335 0.718462 16 1 0 3.661345 -0.180839 0.906362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076323 0.000000 3 C 1.381756 2.107821 0.000000 4 H 2.129243 2.428620 1.073909 0.000000 5 H 2.118574 3.047485 1.074293 1.809165 0.000000 6 C 1.381731 2.107254 2.411325 3.376307 2.704005 7 H 2.118803 3.047351 2.703891 3.758197 2.553557 8 H 2.129177 2.427865 3.376328 4.249208 3.758007 9 C 2.782752 3.146794 2.802664 3.408775 3.252515 10 H 3.145476 3.140659 3.338246 3.725814 4.018935 11 C 2.804527 3.342106 2.138746 2.570177 2.416139 12 H 3.412493 3.732107 2.572557 2.552279 2.978115 13 H 3.254117 4.022052 2.416552 2.976206 2.190458 14 C 2.803973 3.340002 3.223767 4.105263 3.465244 15 H 3.254416 4.020799 3.466513 4.442170 3.368834 16 H 3.410960 3.727974 4.105740 4.954730 4.441642 6 7 8 9 10 6 C 0.000000 7 H 1.074087 0.000000 8 H 1.073926 1.808979 0.000000 9 C 2.802852 3.250541 3.410191 0.000000 10 H 3.339757 4.018372 3.729476 1.076343 0.000000 11 C 3.222938 3.461452 4.105578 1.381249 2.106302 12 H 4.105905 4.438500 4.956515 2.127550 2.424964 13 H 3.463577 3.362441 4.439822 2.118673 3.046738 14 C 2.138404 2.415093 2.569751 1.381226 2.106441 15 H 2.415266 2.188431 2.973545 2.118549 3.046580 16 H 2.572593 2.978601 2.552239 2.127490 2.425054 11 12 13 14 15 11 C 0.000000 12 H 1.073884 0.000000 13 H 1.074094 1.809024 0.000000 14 C 2.412162 3.375885 2.706379 0.000000 15 H 2.706729 3.760078 2.558732 1.073796 0.000000 16 H 3.375821 4.246486 3.759854 1.073832 1.808558 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 1.392006 -0.000937 -0.414339 2 1 0 1.571420 -0.002415 -1.475603 3 6 0 1.069901 1.205426 0.177428 4 1 0 1.275277 2.123802 -0.339954 5 1 0 1.096261 1.277445 1.248980 6 6 0 1.068500 -1.205898 0.179456 7 1 0 1.092082 -1.276108 1.250987 8 1 0 1.274236 -2.125404 -0.335810 9 6 0 -1.390745 0.000914 -0.413586 10 1 0 -1.569236 0.002000 -1.475026 11 6 0 -1.068844 1.206381 0.178934 12 1 0 -1.277001 2.124093 -0.338465 13 1 0 -1.094197 1.278534 1.250302 14 6 0 -1.069903 -1.205780 0.176952 15 1 0 -1.096343 -1.280196 1.247839 16 1 0 -1.277993 -2.122390 -0.342316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5388718 3.7578270 2.3807271 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 228.8612849997 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(e)-berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000049 0.000433 0.002034 Ang= -0.24 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=4724547. 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) = -231.602796834 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -0.000043214 0.000057774 0.000631520 2 1 0.000051381 0.000011239 0.000007312 3 6 -0.000143721 -0.000047989 -0.000127883 4 1 -0.000032712 -0.000022813 -0.000136425 5 1 0.000250191 0.000034020 0.000046780 6 6 0.000104090 0.000129618 -0.000109903 7 1 -0.000211984 -0.000106311 -0.000073524 8 1 0.000034658 -0.000023510 -0.000107465 9 6 0.000044470 0.000515010 -0.000315468 10 1 -0.000013385 0.000040999 0.000046670 11 6 0.000003040 -0.000093408 0.000155834 12 1 0.000104256 -0.000064897 -0.000106058 13 1 0.000212648 -0.000119154 -0.000014030 14 6 -0.000032078 0.000046000 0.000163470 15 1 -0.000195830 -0.000334411 0.000021278 16 1 -0.000131810 -0.000022168 -0.000082107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631520 RMS 0.000167195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513225 RMS 0.000200266 Search for a saddle point. Step number 8 out of a maximum of 74 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 --- -0.12796 0.00275 0.01381 0.01916 0.02171 Eigenvalues --- 0.02367 0.02511 0.02913 0.03155 0.03466 Eigenvalues --- 0.03635 0.03819 0.04486 0.04724 0.08671 Eigenvalues --- 0.11131 0.11237 0.11332 0.11503 0.11513 Eigenvalues --- 0.12218 0.13714 0.15439 0.15778 0.18946 Eigenvalues --- 0.20948 0.22511 0.36731 0.39009 0.39082 Eigenvalues --- 0.39278 0.40148 0.40283 0.40401 0.40532 Eigenvalues --- 0.40641 0.40793 0.41602 0.47051 0.48377 Eigenvalues --- 0.55219 1.33138 Eigenvectors required to have negative eigenvalues: D9 D12 D23 D25 R6 1 0.26215 0.25872 -0.25785 -0.25520 0.23311 R9 D19 R12 R3 D5 1 -0.23044 0.19674 0.19586 0.19352 -0.18967 RFO step: Lambda0=2.778781233D-10 Lambda=-1.21872255D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00365737 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00001378 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03396 0.00001 0.00000 0.00011 0.00011 2.03407 R2 2.61114 -0.00003 0.00000 -0.00046 -0.00046 2.61068 R3 2.61109 -0.00004 0.00000 -0.00088 -0.00088 2.61022 R4 2.02939 -0.00001 0.00000 0.00008 0.00008 2.02947 R5 2.03012 -0.00001 0.00000 -0.00003 -0.00003 2.03008 R6 4.13937 -0.00010 0.00000 -0.00004 -0.00004 4.13932 R7 2.02973 0.00015 0.00000 0.00007 0.00007 2.02980 R8 2.02943 -0.00002 0.00000 -0.00004 -0.00004 2.02938 R9 4.13554 -0.00003 0.00000 0.00305 0.00305 4.13859 R10 2.03399 0.00005 0.00000 0.00005 0.00005 2.03405 R11 2.61018 0.00041 0.00000 0.00048 0.00048 2.61066 R12 2.61014 0.00044 0.00000 0.00071 0.00071 2.61085 R13 2.02935 0.00004 0.00000 0.00013 0.00013 2.02948 R14 2.02974 0.00013 0.00000 0.00024 0.00024 2.02998 R15 2.02918 0.00032 0.00000 0.00095 0.00095 2.03013 R16 2.02925 0.00008 0.00000 0.00030 0.00030 2.02954 A1 2.05142 -0.00024 0.00000 -0.00165 -0.00166 2.04977 A2 2.05055 -0.00012 0.00000 -0.00060 -0.00060 2.04996 A3 2.12086 0.00043 0.00000 0.00321 0.00321 2.12407 A4 2.08945 -0.00018 0.00000 -0.00208 -0.00208 2.08736 A5 2.07144 0.00037 0.00000 0.00395 0.00395 2.07539 A6 2.00262 -0.00014 0.00000 -0.00143 -0.00143 2.00119 A7 1.54689 -0.00045 0.00000 0.00101 0.00101 1.54790 A8 2.07212 0.00024 0.00000 0.00153 0.00153 2.07365 A9 2.08935 -0.00012 0.00000 -0.00074 -0.00074 2.08861 A10 2.00257 -0.00009 0.00000 -0.00059 -0.00059 2.00198 A11 1.54753 -0.00041 0.00000 -0.00059 -0.00058 1.54694 A12 2.04969 -0.00005 0.00000 0.00000 0.00000 2.04970 A13 2.04995 -0.00009 0.00000 -0.00039 -0.00039 2.04956 A14 2.12341 0.00018 0.00000 0.00079 0.00079 2.12421 A15 2.08744 0.00001 0.00000 0.00092 0.00091 2.08835 A16 2.07260 0.00034 0.00000 0.00193 0.00193 2.07453 A17 2.00270 -0.00025 0.00000 -0.00133 -0.00133 2.00136 A18 1.54655 -0.00045 0.00000 -0.00038 -0.00039 1.54617 A19 2.07283 0.00038 0.00000 0.00358 0.00358 2.07641 A20 2.08745 -0.00003 0.00000 -0.00016 -0.00016 2.08728 A21 2.00240 -0.00023 0.00000 -0.00201 -0.00201 2.00039 A22 1.54748 -0.00051 0.00000 -0.00017 -0.00017 1.54731 D1 -0.30339 0.00003 0.00000 0.00079 0.00079 -0.30260 D2 -2.91261 -0.00003 0.00000 0.00029 0.00029 -2.91231 D3 -3.06951 -0.00014 0.00000 -0.00191 -0.00191 -3.07143 D4 0.60446 -0.00020 0.00000 -0.00241 -0.00241 0.60205 D5 2.91517 -0.00001 0.00000 0.00162 0.00162 2.91679 D6 0.30486 -0.00003 0.00000 0.00137 0.00137 0.30623 D7 -0.60171 0.00014 0.00000 0.00411 0.00411 -0.59760 D8 3.07116 0.00011 0.00000 0.00386 0.00386 3.07502 D9 -1.85425 0.00010 0.00000 0.00551 0.00551 -1.84874 D10 1.79415 0.00007 0.00000 0.00533 0.00533 1.79948 D11 0.00011 -0.00002 0.00000 -0.00545 -0.00546 -0.00535 D12 1.85560 -0.00009 0.00000 0.00047 0.00047 1.85606 D13 -1.79178 -0.00008 0.00000 0.00062 0.00062 -1.79116 D14 -0.00386 0.00008 0.00000 -0.00409 -0.00408 -0.00794 D15 0.30629 -0.00010 0.00000 -0.00040 -0.00040 0.30589 D16 2.91398 0.00003 0.00000 0.00229 0.00230 2.91627 D17 3.07289 -0.00003 0.00000 0.00073 0.00073 3.07362 D18 -0.60261 0.00011 0.00000 0.00343 0.00343 -0.59918 D19 -2.91281 -0.00008 0.00000 0.00083 0.00083 -2.91198 D20 -0.30533 0.00010 0.00000 0.00311 0.00311 -0.30222 D21 0.60382 -0.00017 0.00000 -0.00038 -0.00038 0.60344 D22 -3.07188 0.00001 0.00000 0.00190 0.00190 -3.06998 D23 1.85294 -0.00008 0.00000 0.00229 0.00229 1.85523 D24 -1.79756 0.00011 0.00000 0.00547 0.00547 -1.79209 D25 -1.85116 0.00010 0.00000 0.00315 0.00315 -1.84800 D26 1.79945 -0.00012 0.00000 0.00054 0.00054 1.80000 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.014250 0.001800 NO RMS Displacement 0.003660 0.001200 NO Predicted change in Energy=-6.092052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.764724 -0.114941 -1.774833 2 1 0 5.764346 0.946691 -1.952416 3 6 0 6.973186 -0.708140 -1.464502 4 1 0 7.888994 -0.189231 -1.677564 5 1 0 7.048149 -1.779439 -1.492161 6 6 0 4.560387 -0.706036 -1.446081 7 1 0 4.486210 -1.777351 -1.469096 8 1 0 3.641495 -0.188072 -1.647619 9 6 0 5.785807 -0.115615 1.003928 10 1 0 5.792279 0.946031 1.181243 11 6 0 6.987013 -0.713403 0.674840 12 1 0 7.908657 -0.200016 0.875794 13 1 0 7.056435 -1.785124 0.698250 14 6 0 4.573868 -0.701618 0.693083 15 1 0 4.491290 -1.772376 0.720937 16 1 0 3.661122 -0.176911 0.905281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076382 0.000000 3 C 1.381510 2.106613 0.000000 4 H 2.127794 2.424870 1.073949 0.000000 5 H 2.120763 3.048240 1.074275 1.808358 0.000000 6 C 1.381267 2.106514 2.412870 3.376433 2.709848 7 H 2.119358 3.047562 2.707080 3.760920 2.562043 8 H 2.128293 2.426331 3.377005 4.247605 3.763230 9 C 2.778841 3.141485 2.802517 3.408696 3.254578 10 H 3.140829 3.133784 3.336284 3.722608 4.019016 11 C 2.802329 3.339657 2.139394 2.573350 2.415795 12 H 3.410207 3.729850 2.571047 2.553456 2.973595 13 H 3.251795 4.019744 2.417503 2.980691 2.190434 14 C 2.802309 3.336589 3.226754 4.107623 3.472615 15 H 3.255394 4.020052 3.473982 4.450118 3.381624 16 H 3.407637 3.721890 4.107048 4.954406 4.448345 6 7 8 9 10 6 C 0.000000 7 H 1.074126 0.000000 8 H 1.073903 1.808652 0.000000 9 C 2.802284 3.250564 3.410868 0.000000 10 H 3.339119 4.018323 3.730217 1.076371 0.000000 11 C 3.222867 3.461569 4.106370 1.381501 2.106551 12 H 4.105859 4.438428 4.957462 2.128388 2.426063 13 H 3.463068 3.362069 4.440213 2.120187 3.048045 14 C 2.139211 2.416590 2.571368 1.381601 2.106554 15 H 2.416159 2.190045 2.973588 2.121489 3.048637 16 H 2.572461 2.979907 2.552999 2.127857 2.424661 11 12 13 14 15 11 C 0.000000 12 H 1.073954 0.000000 13 H 1.074221 1.808417 0.000000 14 C 2.413243 3.377248 2.708718 0.000000 15 H 2.711490 3.764930 2.565277 1.074299 0.000000 16 H 3.376756 4.247701 3.762627 1.073988 1.807946 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 1.389306 -0.008800 -0.413749 2 1 0 1.567115 -0.012011 -1.475338 3 6 0 1.077306 1.200970 0.175899 4 1 0 1.289306 2.115550 -0.345604 5 1 0 1.104643 1.279056 1.246983 6 6 0 1.061970 -1.211847 0.180748 7 1 0 1.084853 -1.282905 1.252278 8 1 0 1.264791 -2.131969 -0.334522 9 6 0 -1.389479 0.008732 -0.413713 10 1 0 -1.566578 0.011916 -1.475410 11 6 0 -1.062053 1.212076 0.180678 12 1 0 -1.264077 2.131979 -0.335406 13 1 0 -1.085779 1.284558 1.252189 14 6 0 -1.077209 -1.201114 0.175847 15 1 0 -1.105184 -1.280640 1.246833 16 1 0 -1.288129 -2.115640 -0.346270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342054 3.7607548 2.3806600 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 228.8463517705 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(e)-berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000002 -0.000059 0.002721 Ang= 0.31 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602800289 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 0.000085920 0.000023432 -0.000187142 2 1 -0.000002815 -0.000010730 -0.000015279 3 6 -0.000031246 -0.000031033 0.000027186 4 1 0.000024425 0.000005423 0.000074153 5 1 -0.000096622 0.000039505 -0.000084917 6 6 -0.000013926 -0.000015439 -0.000015690 7 1 -0.000074702 -0.000086406 -0.000100320 8 1 -0.000005111 0.000030011 0.000042296 9 6 0.000016702 -0.000194776 0.000050843 10 1 0.000003153 -0.000006879 0.000011214 11 6 -0.000004147 0.000095669 0.000082795 12 1 -0.000029779 0.000031699 -0.000006742 13 1 -0.000034344 -0.000019320 0.000054041 14 6 -0.000071220 0.000059544 0.000028365 15 1 0.000219335 0.000051108 0.000059300 16 1 0.000014375 0.000028191 -0.000020102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219335 RMS 0.000068497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259171 RMS 0.000079962 Search for a saddle point. Step number 9 out of a maximum of 74 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 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12821 0.00708 0.01466 0.01892 0.02134 Eigenvalues --- 0.02320 0.02530 0.02888 0.02980 0.03401 Eigenvalues --- 0.03593 0.03839 0.04485 0.04904 0.08697 Eigenvalues --- 0.11161 0.11277 0.11343 0.11516 0.11642 Eigenvalues --- 0.12257 0.14578 0.15469 0.15796 0.19112 Eigenvalues --- 0.21025 0.22548 0.36745 0.39010 0.39094 Eigenvalues --- 0.39278 0.40157 0.40283 0.40438 0.40533 Eigenvalues --- 0.40643 0.40803 0.41629 0.47053 0.48567 Eigenvalues --- 0.55368 1.33868 Eigenvectors required to have negative eigenvalues: D9 D12 D23 D25 R9 1 0.26095 0.25907 -0.25826 -0.25572 -0.23328 R6 D19 R12 R3 D5 1 0.23097 0.19699 0.19596 0.19391 -0.18994 RFO step: Lambda0=4.053005848D-10 Lambda=-4.21107096D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00443697 RMS(Int)= 0.00001311 Iteration 2 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03407 -0.00001 0.00000 0.00000 0.00000 2.03407 R2 2.61068 -0.00003 0.00000 0.00000 0.00000 2.61068 R3 2.61022 0.00006 0.00000 0.00039 0.00039 2.61061 R4 2.02947 0.00001 0.00000 -0.00001 -0.00001 2.02946 R5 2.03008 -0.00006 0.00000 -0.00002 -0.00002 2.03007 R6 4.13932 0.00012 0.00000 0.00367 0.00366 4.14299 R7 2.02980 0.00006 0.00000 0.00015 0.00016 2.02996 R8 2.02938 0.00001 0.00000 0.00008 0.00008 2.02946 R9 4.13859 0.00014 0.00000 0.00218 0.00218 4.14076 R10 2.03405 0.00000 0.00000 0.00001 0.00001 2.03405 R11 2.61066 -0.00015 0.00000 0.00009 0.00009 2.61075 R12 2.61085 -0.00012 0.00000 -0.00020 -0.00020 2.61065 R13 2.02948 -0.00001 0.00000 0.00002 0.00002 2.02950 R14 2.02998 0.00003 0.00000 0.00008 0.00008 2.03007 R15 2.03013 -0.00004 0.00000 -0.00022 -0.00022 2.02991 R16 2.02954 0.00000 0.00000 -0.00008 -0.00008 2.02947 A1 2.04977 0.00006 0.00000 0.00015 0.00015 2.04992 A2 2.04996 0.00006 0.00000 -0.00017 -0.00017 2.04979 A3 2.12407 -0.00015 0.00000 -0.00034 -0.00034 2.12373 A4 2.08736 0.00005 0.00000 0.00064 0.00064 2.08801 A5 2.07539 -0.00009 0.00000 -0.00133 -0.00133 2.07406 A6 2.00119 0.00003 0.00000 0.00044 0.00044 2.00163 A7 1.54790 0.00016 0.00000 -0.00198 -0.00198 1.54592 A8 2.07365 -0.00004 0.00000 0.00084 0.00085 2.07450 A9 2.08861 0.00003 0.00000 -0.00069 -0.00069 2.08792 A10 2.00198 0.00002 0.00000 -0.00055 -0.00055 2.00143 A11 1.54694 0.00012 0.00000 -0.00016 -0.00016 1.54678 A12 2.04970 0.00002 0.00000 0.00008 0.00008 2.04977 A13 2.04956 0.00002 0.00000 0.00027 0.00027 2.04983 A14 2.12421 -0.00006 0.00000 -0.00047 -0.00048 2.12373 A15 2.08835 0.00002 0.00000 -0.00055 -0.00054 2.08781 A16 2.07453 -0.00012 0.00000 0.00008 0.00008 2.07462 A17 2.00136 0.00008 0.00000 -0.00006 -0.00006 2.00130 A18 1.54617 0.00021 0.00000 0.00010 0.00011 1.54628 A19 2.07641 -0.00017 0.00000 -0.00195 -0.00195 2.07446 A20 2.08728 0.00003 0.00000 0.00074 0.00074 2.08802 A21 2.00039 0.00011 0.00000 0.00099 0.00099 2.00138 A22 1.54731 0.00026 0.00000 -0.00118 -0.00119 1.54612 D1 -0.30260 -0.00001 0.00000 -0.00162 -0.00162 -0.30422 D2 -2.91231 0.00000 0.00000 -0.00125 -0.00125 -2.91356 D3 -3.07143 0.00005 0.00000 -0.00050 -0.00050 -3.07193 D4 0.60205 0.00006 0.00000 -0.00013 -0.00013 0.60192 D5 2.91679 0.00001 0.00000 -0.00287 -0.00287 2.91392 D6 0.30623 -0.00002 0.00000 -0.00189 -0.00189 0.30434 D7 -0.59760 -0.00005 0.00000 -0.00393 -0.00393 -0.60153 D8 3.07502 -0.00008 0.00000 -0.00295 -0.00295 3.07207 D9 -1.84874 -0.00008 0.00000 -0.00446 -0.00445 -1.85319 D10 1.79948 -0.00008 0.00000 -0.00420 -0.00419 1.79529 D11 -0.00535 0.00000 0.00000 0.00630 0.00629 0.00095 D12 1.85606 -0.00007 0.00000 -0.00367 -0.00367 1.85239 D13 -1.79116 -0.00003 0.00000 -0.00467 -0.00468 -1.79584 D14 -0.00794 0.00008 0.00000 0.00829 0.00829 0.00035 D15 0.30589 -0.00001 0.00000 -0.00153 -0.00153 0.30436 D16 2.91627 -0.00002 0.00000 -0.00262 -0.00262 2.91365 D17 3.07362 -0.00002 0.00000 -0.00186 -0.00186 3.07176 D18 -0.59918 -0.00003 0.00000 -0.00295 -0.00295 -0.60213 D19 -2.91198 0.00001 0.00000 -0.00202 -0.00202 -2.91400 D20 -0.30222 -0.00002 0.00000 -0.00218 -0.00218 -0.30440 D21 0.60344 0.00003 0.00000 -0.00165 -0.00165 0.60180 D22 -3.06998 -0.00001 0.00000 -0.00181 -0.00181 -3.07179 D23 1.85523 -0.00002 0.00000 -0.00304 -0.00304 1.85219 D24 -1.79209 -0.00004 0.00000 -0.00422 -0.00423 -1.79632 D25 -1.84800 -0.00010 0.00000 -0.00501 -0.00500 -1.85300 D26 1.80000 -0.00005 0.00000 -0.00483 -0.00483 1.79517 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.011677 0.001800 NO RMS Displacement 0.004440 0.001200 NO Predicted change in Energy=-2.104454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.765355 -0.115037 -1.775279 2 1 0 5.767252 0.946637 -1.952599 3 6 0 6.972253 -0.710898 -1.463957 4 1 0 7.889761 -0.195055 -1.677115 5 1 0 7.043269 -1.782470 -1.491094 6 6 0 4.559508 -0.703482 -1.446436 7 1 0 4.481191 -1.774526 -1.472009 8 1 0 3.642221 -0.181994 -1.646422 9 6 0 5.785190 -0.115346 1.004039 10 1 0 5.789317 0.946337 1.181220 11 6 0 6.987759 -0.710686 0.675298 12 1 0 7.907935 -0.194286 0.875320 13 1 0 7.060203 -1.782194 0.701214 14 6 0 4.574959 -0.704206 0.692407 15 1 0 4.497407 -1.775252 0.719129 16 1 0 3.660382 -0.183090 0.905365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076383 0.000000 3 C 1.381511 2.106709 0.000000 4 H 2.128178 2.425778 1.073942 0.000000 5 H 2.119943 3.047825 1.074266 1.808601 0.000000 6 C 1.381475 2.106594 2.412820 3.376729 2.708373 7 H 2.120131 3.047893 2.708646 3.762333 2.562162 8 H 2.128095 2.425553 3.376706 4.247671 3.762018 9 C 2.779390 3.141631 2.802643 3.409422 3.253883 10 H 3.141333 3.133896 3.338071 3.726220 4.019956 11 C 2.802570 3.337994 2.139311 2.571640 2.417655 12 H 3.409194 3.725769 2.571887 2.552499 2.978236 13 H 3.254084 4.020071 2.417308 2.977184 2.192374 14 C 2.802434 3.338099 3.224433 4.106310 3.467404 15 H 3.253626 4.019866 3.467503 4.443768 3.371432 16 H 3.409018 3.726009 4.106185 4.955502 4.443531 6 7 8 9 10 6 C 0.000000 7 H 1.074209 0.000000 8 H 1.073945 1.808438 0.000000 9 C 2.802326 3.253322 3.409062 0.000000 10 H 3.337500 4.019193 3.725414 1.076374 0.000000 11 C 3.224626 3.467790 4.106400 1.381547 2.106643 12 H 4.106311 4.444061 4.955365 2.128108 2.425517 13 H 3.468357 3.372575 4.444619 2.120316 3.048021 14 C 2.138899 2.416417 2.571541 1.381496 2.106632 15 H 2.417069 2.191198 2.977524 2.120105 3.047885 16 H 2.571032 2.976290 2.551852 2.128177 2.425710 11 12 13 14 15 11 C 0.000000 12 H 1.073965 0.000000 13 H 1.074266 1.808428 0.000000 14 C 2.412870 3.376715 2.708981 0.000000 15 H 2.708703 3.762386 2.562868 1.074183 0.000000 16 H 3.376793 4.247674 3.762658 1.073948 1.808390 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 1.389695 0.000356 -0.413784 2 1 0 1.567131 0.000504 -1.475441 3 6 0 1.069355 1.206626 0.178558 4 1 0 1.275769 2.124197 -0.339908 5 1 0 1.095828 1.280932 1.249924 6 6 0 1.069727 -1.206195 0.178102 7 1 0 1.095743 -1.281229 1.249371 8 1 0 1.276576 -2.123474 -0.340715 9 6 0 -1.389695 -0.000420 -0.413828 10 1 0 -1.566765 -0.000669 -1.475537 11 6 0 -1.069956 1.206267 0.178075 12 1 0 -1.276730 2.123440 -0.341000 13 1 0 -1.096545 1.281607 1.249365 14 6 0 -1.069172 -1.206603 0.178555 15 1 0 -1.095455 -1.281260 1.249818 16 1 0 -1.275276 -2.124233 -0.339942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348103 3.7603956 2.3807405 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 228.8471349819 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(e)-berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000001 -0.000020 -0.003074 Ang= 0.35 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802282 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 0.000048847 0.000010382 0.000000412 2 1 0.000006999 -0.000007197 -0.000001441 3 6 -0.000060558 0.000012646 -0.000089744 4 1 0.000001105 -0.000001852 0.000009141 5 1 0.000017126 0.000005577 0.000035466 6 6 -0.000022924 -0.000008023 -0.000048940 7 1 0.000018846 -0.000031006 -0.000043228 8 1 -0.000001398 0.000007573 0.000019092 9 6 0.000054188 -0.000050485 -0.000036055 10 1 -0.000001372 -0.000004278 0.000009983 11 6 -0.000017121 0.000022584 0.000099356 12 1 -0.000007416 0.000004128 -0.000026995 13 1 -0.000040165 0.000007126 -0.000006968 14 6 -0.000025902 0.000075030 0.000064517 15 1 0.000021777 -0.000052494 0.000005743 16 1 0.000007966 0.000010289 0.000009661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099356 RMS 0.000034407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135832 RMS 0.000035907 Search for a saddle point. Step number 10 out of a maximum of 74 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12841 0.00890 0.01462 0.01866 0.02074 Eigenvalues --- 0.02292 0.02539 0.02928 0.02955 0.03377 Eigenvalues --- 0.03590 0.03827 0.04481 0.04975 0.08697 Eigenvalues --- 0.11146 0.11279 0.11339 0.11511 0.11664 Eigenvalues --- 0.12248 0.14801 0.15478 0.15793 0.19165 Eigenvalues --- 0.21047 0.22555 0.36747 0.39010 0.39112 Eigenvalues --- 0.39278 0.40157 0.40283 0.40436 0.40537 Eigenvalues --- 0.40646 0.40802 0.41634 0.47054 0.48626 Eigenvalues --- 0.55464 1.34335 Eigenvectors required to have negative eigenvalues: D9 D23 D25 D12 R9 1 0.26106 -0.25809 -0.25755 0.25714 -0.23232 R6 D19 R12 R3 D5 1 0.23103 0.19672 0.19631 0.19369 -0.19045 RFO step: Lambda0=7.782714057D-10 Lambda=-4.24301906D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056764 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03407 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R2 2.61068 -0.00005 0.00000 -0.00007 -0.00007 2.61061 R3 2.61061 0.00002 0.00000 -0.00003 -0.00003 2.61058 R4 2.02946 0.00000 0.00000 0.00000 0.00000 2.02946 R5 2.03007 -0.00001 0.00000 -0.00002 -0.00002 2.03005 R6 4.14299 0.00004 0.00000 0.00034 0.00034 4.14332 R7 2.02996 0.00002 0.00000 0.00002 0.00002 2.02998 R8 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02945 R9 4.14076 0.00008 0.00000 0.00184 0.00184 4.14260 R10 2.03405 0.00000 0.00000 0.00000 0.00000 2.03405 R11 2.61075 -0.00007 0.00000 -0.00021 -0.00021 2.61054 R12 2.61065 -0.00002 0.00000 -0.00008 -0.00008 2.61057 R13 2.02950 -0.00001 0.00000 -0.00005 -0.00005 2.02945 R14 2.03007 -0.00001 0.00000 -0.00007 -0.00007 2.03000 R15 2.02991 0.00006 0.00000 0.00011 0.00011 2.03002 R16 2.02947 0.00000 0.00000 -0.00002 -0.00002 2.02945 A1 2.04992 0.00001 0.00000 -0.00007 -0.00007 2.04985 A2 2.04979 0.00003 0.00000 0.00011 0.00011 2.04990 A3 2.12373 -0.00004 0.00000 0.00004 0.00004 2.12377 A4 2.08801 0.00001 0.00000 0.00000 0.00000 2.08800 A5 2.07406 0.00000 0.00000 0.00039 0.00039 2.07446 A6 2.00163 0.00000 0.00000 -0.00006 -0.00006 2.00158 A7 1.54592 0.00012 0.00000 0.00043 0.00043 1.54635 A8 2.07450 -0.00002 0.00000 -0.00017 -0.00017 2.07433 A9 2.08792 0.00001 0.00000 0.00016 0.00016 2.08808 A10 2.00143 0.00001 0.00000 0.00015 0.00015 2.00158 A11 1.54678 0.00008 0.00000 -0.00066 -0.00066 1.54612 A12 2.04977 0.00001 0.00000 0.00020 0.00020 2.04998 A13 2.04983 0.00000 0.00000 0.00006 0.00006 2.04989 A14 2.12373 -0.00001 0.00000 -0.00003 -0.00003 2.12370 A15 2.08781 0.00001 0.00000 0.00041 0.00041 2.08821 A16 2.07462 -0.00003 0.00000 -0.00043 -0.00043 2.07418 A17 2.00130 0.00002 0.00000 0.00043 0.00043 2.00173 A18 1.54628 0.00011 0.00000 0.00000 0.00000 1.54627 A19 2.07446 -0.00004 0.00000 -0.00010 -0.00010 2.07436 A20 2.08802 0.00000 0.00000 0.00009 0.00009 2.08811 A21 2.00138 0.00003 0.00000 0.00033 0.00033 2.00171 A22 1.54612 0.00014 0.00000 0.00055 0.00055 1.54667 D1 -0.30422 0.00000 0.00000 0.00027 0.00027 -0.30395 D2 -2.91356 -0.00001 0.00000 -0.00041 -0.00041 -2.91397 D3 -3.07193 0.00000 0.00000 -0.00002 -0.00002 -3.07194 D4 0.60192 -0.00001 0.00000 -0.00069 -0.00069 0.60123 D5 2.91392 0.00000 0.00000 -0.00009 -0.00009 2.91383 D6 0.30434 -0.00001 0.00000 -0.00043 -0.00043 0.30391 D7 -0.60153 -0.00001 0.00000 0.00016 0.00016 -0.60138 D8 3.07207 -0.00002 0.00000 -0.00018 -0.00018 3.07189 D9 -1.85319 0.00001 0.00000 0.00105 0.00105 -1.85214 D10 1.79529 -0.00001 0.00000 0.00040 0.00040 1.79569 D11 0.00095 -0.00003 0.00000 -0.00134 -0.00134 -0.00039 D12 1.85239 -0.00001 0.00000 0.00013 0.00013 1.85252 D13 -1.79584 0.00000 0.00000 0.00046 0.00046 -1.79538 D14 0.00035 -0.00001 0.00000 -0.00033 -0.00033 0.00002 D15 0.30436 -0.00002 0.00000 -0.00076 -0.00076 0.30360 D16 2.91365 -0.00001 0.00000 0.00018 0.00018 2.91384 D17 3.07176 -0.00001 0.00000 -0.00002 -0.00002 3.07174 D18 -0.60213 0.00000 0.00000 0.00092 0.00092 -0.60121 D19 -2.91400 -0.00001 0.00000 -0.00014 -0.00014 -2.91414 D20 -0.30440 0.00000 0.00000 0.00062 0.00062 -0.30378 D21 0.60180 -0.00001 0.00000 -0.00091 -0.00091 0.60089 D22 -3.07179 -0.00001 0.00000 -0.00015 -0.00015 -3.07194 D23 1.85219 0.00001 0.00000 0.00042 0.00042 1.85260 D24 -1.79632 0.00001 0.00000 0.00132 0.00132 -1.79500 D25 -1.85300 0.00001 0.00000 0.00069 0.00069 -1.85231 D26 1.79517 0.00001 0.00000 0.00003 0.00003 1.79520 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002110 0.001800 NO RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-2.117686D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.765261 -0.115039 -1.775368 2 1 0 5.767001 0.946658 -1.952480 3 6 0 6.972280 -0.710699 -1.464287 4 1 0 7.889656 -0.194527 -1.677220 5 1 0 7.043812 -1.782232 -1.491143 6 6 0 4.559548 -0.703892 -1.446827 7 1 0 4.481686 -1.774969 -1.472772 8 1 0 3.642073 -0.182592 -1.646403 9 6 0 5.785303 -0.115128 1.004113 10 1 0 5.789626 0.946523 1.181484 11 6 0 6.987603 -0.710888 0.675605 12 1 0 7.908122 -0.194959 0.875113 13 1 0 7.059086 -1.782427 0.701356 14 6 0 4.574954 -0.703851 0.692864 15 1 0 4.497490 -1.774969 0.719340 16 1 0 3.660461 -0.182557 0.905707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076370 0.000000 3 C 1.381477 2.106624 0.000000 4 H 2.128146 2.425642 1.073943 0.000000 5 H 2.120144 3.047937 1.074254 1.808559 0.000000 6 C 1.381460 2.106642 2.412805 3.376708 2.708570 7 H 2.120023 3.047853 2.708468 3.762161 2.562202 8 H 2.128174 2.425739 3.376736 4.247712 3.762284 9 C 2.779553 3.141523 2.802966 3.409421 3.254133 10 H 3.141732 3.134046 3.338437 3.726166 4.020202 11 C 2.802932 3.338287 2.139947 2.572181 2.417795 12 H 3.409294 3.725986 2.571882 2.552400 2.977521 13 H 3.253971 4.019979 2.417880 2.978069 2.192551 14 C 2.802803 3.338114 3.224984 4.106576 3.468149 15 H 3.253641 4.019644 3.467778 4.443883 3.371950 16 H 3.409238 3.725838 4.106574 4.955578 4.444200 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.073939 1.808525 0.000000 9 C 2.802896 3.254144 3.409285 0.000000 10 H 3.338410 4.020236 3.726101 1.076374 0.000000 11 C 3.224937 3.468057 4.106506 1.381438 2.106674 12 H 4.106503 4.444036 4.955539 2.128232 2.425876 13 H 3.467797 3.371925 4.443807 2.119923 3.047823 14 C 2.139747 2.417845 2.571799 1.381455 2.106635 15 H 2.417300 2.192169 2.977271 2.120055 3.047903 16 H 2.571879 2.977810 2.552176 2.128188 2.425740 11 12 13 14 15 11 C 0.000000 12 H 1.073937 0.000000 13 H 1.074230 1.808621 0.000000 14 C 2.412722 3.376714 2.708194 0.000000 15 H 2.708293 3.762062 2.561671 1.074242 0.000000 16 H 3.376679 4.247790 3.761915 1.073940 1.808626 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 1.389742 -0.000073 -0.413915 2 1 0 1.566858 -0.000113 -1.475613 3 6 0 1.070010 1.206391 0.178278 4 1 0 1.276376 2.123784 -0.340526 5 1 0 1.096332 1.281190 1.249601 6 6 0 1.069837 -1.206413 0.178398 7 1 0 1.096318 -1.281012 1.249694 8 1 0 1.275991 -2.123928 -0.340266 9 6 0 -1.389811 0.000056 -0.413880 10 1 0 -1.567188 0.000059 -1.475538 11 6 0 -1.069937 1.206384 0.178425 12 1 0 -1.276024 2.123965 -0.340144 13 1 0 -1.096219 1.280757 1.249755 14 6 0 -1.069910 -1.206338 0.178316 15 1 0 -1.095851 -1.280914 1.249652 16 1 0 -1.276185 -2.123825 -0.340351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349655 3.7589870 2.3802911 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 228.8346162903 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(e)-berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000032 0.000128 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802460 A.U. after 8 cycles NFock= 8 Conv=0.61D-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 0.000037466 -0.000018290 0.000012589 2 1 -0.000001678 -0.000000008 0.000000136 3 6 -0.000024340 0.000013963 -0.000040088 4 1 -0.000000671 0.000000129 0.000011754 5 1 -0.000009995 0.000001514 0.000009209 6 6 -0.000009342 0.000036870 -0.000018172 7 1 0.000000568 -0.000026886 0.000018360 8 1 0.000002898 0.000002743 -0.000005693 9 6 0.000009945 0.000016875 0.000006762 10 1 0.000003356 -0.000002758 -0.000005038 11 6 -0.000010016 0.000015021 0.000012588 12 1 -0.000006921 -0.000002629 0.000014039 13 1 0.000018741 -0.000015701 -0.000021694 14 6 -0.000007232 -0.000011195 -0.000021349 15 1 -0.000006299 -0.000002990 0.000022246 16 1 0.000003519 -0.000006656 0.000004352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040088 RMS 0.000015163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039314 RMS 0.000011506 Search for a saddle point. Step number 11 out of a maximum of 74 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12885 0.00797 0.01426 0.01826 0.02004 Eigenvalues --- 0.02472 0.02537 0.02590 0.02960 0.03575 Eigenvalues --- 0.03810 0.04089 0.04484 0.05010 0.08740 Eigenvalues --- 0.11153 0.11280 0.11345 0.11508 0.11684 Eigenvalues --- 0.12277 0.14867 0.15489 0.15795 0.19228 Eigenvalues --- 0.21056 0.22563 0.36743 0.39010 0.39142 Eigenvalues --- 0.39278 0.40121 0.40284 0.40417 0.40545 Eigenvalues --- 0.40646 0.40770 0.41658 0.47052 0.48654 Eigenvalues --- 0.55496 1.34308 Eigenvectors required to have negative eigenvalues: D9 D23 D12 D25 R6 1 0.27037 -0.25659 0.25507 -0.25315 0.23431 R9 R12 D18 D19 D4 1 -0.21084 0.19578 0.19453 0.19448 -0.19323 RFO step: Lambda0=3.394741988D-09 Lambda=-6.67157977D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017354 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03404 0.00000 0.00000 0.00000 0.00000 2.03405 R2 2.61061 -0.00003 0.00000 -0.00005 -0.00005 2.61056 R3 2.61058 0.00001 0.00000 -0.00004 -0.00004 2.61054 R4 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02945 R5 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R6 4.14332 0.00000 0.00000 -0.00040 -0.00040 4.14293 R7 2.02998 0.00003 0.00000 0.00008 0.00008 2.03006 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R9 4.14260 0.00001 0.00000 0.00040 0.00040 4.14299 R10 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R11 2.61054 0.00000 0.00000 0.00003 0.00003 2.61057 R12 2.61057 0.00001 0.00000 -0.00005 -0.00005 2.61053 R13 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R14 2.03000 0.00001 0.00000 0.00003 0.00003 2.03004 R15 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R16 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 A1 2.04985 0.00000 0.00000 0.00004 0.00004 2.04989 A2 2.04990 -0.00001 0.00000 -0.00002 -0.00002 2.04988 A3 2.12377 0.00001 0.00000 0.00005 0.00005 2.12382 A4 2.08800 0.00000 0.00000 0.00009 0.00009 2.08809 A5 2.07446 0.00000 0.00000 -0.00003 -0.00003 2.07442 A6 2.00158 0.00000 0.00000 0.00004 0.00004 2.00161 A7 1.54635 0.00003 0.00000 0.00007 0.00007 1.54642 A8 2.07433 0.00000 0.00000 0.00011 0.00011 2.07444 A9 2.08808 -0.00001 0.00000 0.00002 0.00002 2.08810 A10 2.00158 0.00001 0.00000 0.00010 0.00010 2.00167 A11 1.54612 0.00004 0.00000 0.00033 0.00033 1.54645 A12 2.04998 -0.00001 0.00000 -0.00009 -0.00009 2.04989 A13 2.04989 0.00001 0.00000 0.00003 0.00003 2.04993 A14 2.12370 0.00000 0.00000 0.00008 0.00008 2.12378 A15 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A16 2.07418 0.00002 0.00000 0.00020 0.00020 2.07439 A17 2.00173 0.00000 0.00000 -0.00006 -0.00006 2.00166 A18 1.54627 0.00002 0.00000 0.00016 0.00016 1.54644 A19 2.07436 0.00000 0.00000 0.00000 0.00000 2.07436 A20 2.08811 0.00000 0.00000 0.00001 0.00001 2.08812 A21 2.00171 -0.00001 0.00000 -0.00006 -0.00006 2.00165 A22 1.54667 0.00000 0.00000 -0.00028 -0.00028 1.54639 D1 -0.30395 0.00001 0.00000 0.00023 0.00023 -0.30373 D2 -2.91397 0.00000 0.00000 0.00002 0.00002 -2.91395 D3 -3.07194 0.00001 0.00000 0.00003 0.00003 -3.07191 D4 0.60123 0.00000 0.00000 -0.00018 -0.00018 0.60105 D5 2.91383 0.00001 0.00000 0.00034 0.00034 2.91417 D6 0.30391 0.00000 0.00000 -0.00015 -0.00015 0.30376 D7 -0.60138 0.00001 0.00000 0.00055 0.00055 -0.60083 D8 3.07189 0.00000 0.00000 0.00006 0.00006 3.07195 D9 -1.85214 0.00000 0.00000 -0.00005 -0.00005 -1.85219 D10 1.79569 -0.00001 0.00000 -0.00026 -0.00026 1.79543 D11 -0.00039 0.00002 0.00000 0.00016 0.00016 -0.00022 D12 1.85252 0.00000 0.00000 -0.00024 -0.00024 1.85228 D13 -1.79538 0.00000 0.00000 0.00021 0.00021 -1.79517 D14 0.00002 0.00001 0.00000 -0.00011 -0.00011 -0.00009 D15 0.30360 0.00001 0.00000 0.00025 0.00025 0.30385 D16 2.91384 0.00001 0.00000 0.00030 0.00030 2.91413 D17 3.07174 0.00001 0.00000 0.00032 0.00032 3.07206 D18 -0.60121 0.00001 0.00000 0.00037 0.00037 -0.60084 D19 -2.91414 0.00001 0.00000 0.00023 0.00023 -2.91391 D20 -0.30378 0.00000 0.00000 0.00009 0.00009 -0.30369 D21 0.60089 0.00001 0.00000 0.00019 0.00019 0.60108 D22 -3.07194 0.00000 0.00000 0.00005 0.00005 -3.07189 D23 1.85260 -0.00001 0.00000 -0.00023 -0.00023 1.85237 D24 -1.79500 -0.00001 0.00000 -0.00021 -0.00021 -1.79520 D25 -1.85231 0.00000 0.00000 0.00003 0.00003 -1.85228 D26 1.79520 0.00001 0.00000 0.00014 0.00014 1.79534 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000758 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-3.166038D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0764 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3815 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3815 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0739 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(5,13) 2.1926 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0739 -DE/DX = 0.0 ! ! R9 R(7,15) 2.1922 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0764 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3814 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3815 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0739 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4477 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.4508 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.6831 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.6339 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8575 -DE/DX = 0.0 ! ! A6 A(4,3,5) 114.6818 -DE/DX = 0.0 ! ! A7 A(3,5,13) 88.5992 -DE/DX = 0.0 ! ! A8 A(1,6,7) 118.8505 -DE/DX = 0.0 ! ! A9 A(1,6,8) 119.6382 -DE/DX = 0.0 ! ! A10 A(7,6,8) 114.6819 -DE/DX = 0.0 ! ! A11 A(6,7,15) 88.5861 -DE/DX = 0.0 ! ! A12 A(10,9,11) 117.4551 -DE/DX = 0.0 ! ! A13 A(10,9,14) 117.4502 -DE/DX = 0.0 ! ! A14 A(11,9,14) 121.6792 -DE/DX = 0.0 ! ! A15 A(9,11,12) 119.6457 -DE/DX = 0.0 ! ! A16 A(9,11,13) 118.8419 -DE/DX = 0.0 ! ! A17 A(12,11,13) 114.6904 -DE/DX = 0.0 ! ! A18 A(5,13,11) 88.5948 -DE/DX = 0.0 ! ! A19 A(9,14,15) 118.852 -DE/DX = 0.0 ! ! A20 A(9,14,16) 119.64 -DE/DX = 0.0 ! ! A21 A(15,14,16) 114.6897 -DE/DX = 0.0 ! ! A22 A(7,15,14) 88.6176 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -17.4152 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -166.9581 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -176.0093 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 34.4478 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 166.9502 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 17.4127 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -34.4563 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 176.0062 -DE/DX = 0.0 ! ! D9 D(1,3,5,13) -106.1199 -DE/DX = 0.0 ! ! D10 D(4,3,5,13) 102.8854 -DE/DX = 0.0 ! ! D11 D(3,5,13,11) -0.0221 -DE/DX = 0.0 ! ! D12 D(1,6,7,15) 106.1415 -DE/DX = 0.0 ! ! D13 D(8,6,7,15) -102.8677 -DE/DX = 0.0 ! ! D14 D(6,7,15,14) 0.0012 -DE/DX = 0.0 ! ! D15 D(10,9,11,12) 17.3952 -DE/DX = 0.0 ! ! D16 D(10,9,11,13) 166.9505 -DE/DX = 0.0 ! ! D17 D(14,9,11,12) 175.9979 -DE/DX = 0.0 ! ! D18 D(14,9,11,13) -34.4467 -DE/DX = 0.0 ! ! D19 D(10,9,14,15) -166.9678 -DE/DX = 0.0 ! ! D20 D(10,9,14,16) -17.4053 -DE/DX = 0.0 ! ! D21 D(11,9,14,15) 34.4284 -DE/DX = 0.0 ! ! D22 D(11,9,14,16) -176.009 -DE/DX = 0.0 ! ! D23 D(9,11,13,5) 106.1464 -DE/DX = 0.0 ! ! D24 D(12,11,13,5) -102.8457 -DE/DX = 0.0 ! ! D25 D(9,14,15,7) -106.1297 -DE/DX = 0.0 ! ! D26 D(16,14,15,7) 102.8573 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.765261 -0.115039 -1.775368 2 1 0 5.767001 0.946658 -1.952480 3 6 0 6.972280 -0.710699 -1.464287 4 1 0 7.889656 -0.194527 -1.677220 5 1 0 7.043812 -1.782232 -1.491143 6 6 0 4.559548 -0.703892 -1.446827 7 1 0 4.481686 -1.774969 -1.472772 8 1 0 3.642073 -0.182592 -1.646403 9 6 0 5.785303 -0.115128 1.004113 10 1 0 5.789626 0.946523 1.181484 11 6 0 6.987603 -0.710888 0.675605 12 1 0 7.908122 -0.194959 0.875113 13 1 0 7.059086 -1.782427 0.701356 14 6 0 4.574954 -0.703851 0.692864 15 1 0 4.497490 -1.774969 0.719340 16 1 0 3.660461 -0.182557 0.905707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076370 0.000000 3 C 1.381477 2.106624 0.000000 4 H 2.128146 2.425642 1.073943 0.000000 5 H 2.120144 3.047937 1.074254 1.808559 0.000000 6 C 1.381460 2.106642 2.412805 3.376708 2.708570 7 H 2.120023 3.047853 2.708468 3.762161 2.562202 8 H 2.128174 2.425739 3.376736 4.247712 3.762284 9 C 2.779553 3.141523 2.802966 3.409421 3.254133 10 H 3.141732 3.134046 3.338437 3.726166 4.020202 11 C 2.802932 3.338287 2.139947 2.572181 2.417795 12 H 3.409294 3.725986 2.571882 2.552400 2.977521 13 H 3.253971 4.019979 2.417880 2.978069 2.192551 14 C 2.802803 3.338114 3.224984 4.106576 3.468149 15 H 3.253641 4.019644 3.467778 4.443883 3.371950 16 H 3.409238 3.725838 4.106574 4.955578 4.444200 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.073939 1.808525 0.000000 9 C 2.802896 3.254144 3.409285 0.000000 10 H 3.338410 4.020236 3.726101 1.076374 0.000000 11 C 3.224937 3.468057 4.106506 1.381438 2.106674 12 H 4.106503 4.444036 4.955539 2.128232 2.425876 13 H 3.467797 3.371925 4.443807 2.119923 3.047823 14 C 2.139747 2.417845 2.571799 1.381455 2.106635 15 H 2.417300 2.192169 2.977271 2.120055 3.047903 16 H 2.571879 2.977810 2.552176 2.128188 2.425740 11 12 13 14 15 11 C 0.000000 12 H 1.073937 0.000000 13 H 1.074230 1.808621 0.000000 14 C 2.412722 3.376714 2.708194 0.000000 15 H 2.708293 3.762062 2.561671 1.074242 0.000000 16 H 3.376679 4.247790 3.761915 1.073940 1.808626 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 1.389742 -0.000073 -0.413915 2 1 0 1.566858 -0.000113 -1.475613 3 6 0 1.070010 1.206391 0.178278 4 1 0 1.276376 2.123784 -0.340526 5 1 0 1.096332 1.281190 1.249601 6 6 0 1.069837 -1.206413 0.178398 7 1 0 1.096318 -1.281012 1.249694 8 1 0 1.275991 -2.123928 -0.340266 9 6 0 -1.389811 0.000056 -0.413880 10 1 0 -1.567188 0.000059 -1.475538 11 6 0 -1.069937 1.206384 0.178425 12 1 0 -1.276024 2.123965 -0.340144 13 1 0 -1.096219 1.280757 1.249755 14 6 0 -1.069910 -1.206338 0.178316 15 1 0 -1.095851 -1.280914 1.249652 16 1 0 -1.276185 -2.123825 -0.340351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349655 3.7589870 2.3802911 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16864 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03909 -0.94469 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52289 -0.50443 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31351 -0.29212 Alpha virt. eigenvalues -- 0.14561 0.17071 0.26438 0.28742 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35699 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43029 0.48104 0.53550 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84104 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00489 1.01014 1.07038 Alpha virt. eigenvalues -- 1.08306 1.09474 1.12987 1.16181 1.18652 Alpha virt. eigenvalues -- 1.25690 1.25782 1.31744 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37296 1.37356 1.40832 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46673 1.47396 1.61233 1.78588 Alpha virt. eigenvalues -- 1.84859 1.86665 1.97392 2.11070 2.63467 Alpha virt. eigenvalues -- 2.69580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281973 0.407760 0.439263 -0.044233 -0.054290 0.439194 2 H 0.407760 0.469764 -0.043477 -0.002371 0.002374 -0.043474 3 C 0.439263 -0.043477 5.342144 0.392456 0.395177 -0.105806 4 H -0.044233 -0.002371 0.392456 0.468365 -0.023491 0.003247 5 H -0.054290 0.002374 0.395177 -0.023491 0.477434 0.000909 6 C 0.439194 -0.043474 -0.105806 0.003247 0.000909 5.342241 7 H -0.054305 0.002374 0.000907 -0.000029 0.001744 0.395186 8 H -0.044222 -0.002370 0.003247 -0.000059 -0.000029 0.392452 9 C -0.086048 -0.000293 -0.032997 0.000417 -0.000075 -0.033008 10 H -0.000294 0.000041 0.000475 -0.000007 -0.000006 0.000473 11 C -0.033000 0.000474 0.081155 -0.009490 -0.016279 -0.020017 12 H 0.000417 -0.000007 -0.009498 -0.000081 0.000226 0.000120 13 H -0.000076 -0.000006 -0.016276 0.000226 -0.001574 0.000332 14 C -0.033013 0.000475 -0.020013 0.000120 0.000332 0.081198 15 H -0.000076 -0.000006 0.000333 -0.000004 -0.000069 -0.016304 16 H 0.000417 -0.000007 0.000120 -0.000001 -0.000004 -0.009503 7 8 9 10 11 12 1 C -0.054305 -0.044222 -0.086048 -0.000294 -0.033000 0.000417 2 H 0.002374 -0.002370 -0.000293 0.000041 0.000474 -0.000007 3 C 0.000907 0.003247 -0.032997 0.000475 0.081155 -0.009498 4 H -0.000029 -0.000059 0.000417 -0.000007 -0.009490 -0.000081 5 H 0.001744 -0.000029 -0.000075 -0.000006 -0.016279 0.000226 6 C 0.395186 0.392452 -0.033008 0.000473 -0.020017 0.000120 7 H 0.477438 -0.023490 -0.000074 -0.000006 0.000332 -0.000004 8 H -0.023490 0.468351 0.000417 -0.000007 0.000121 -0.000001 9 C -0.000074 0.000417 5.282036 0.407755 0.439247 -0.044216 10 H -0.000006 -0.000007 0.407755 0.469748 -0.043460 -0.002369 11 C 0.000332 0.000121 0.439247 -0.043460 5.342118 0.392457 12 H -0.000004 -0.000001 -0.044216 -0.002369 0.392457 0.468314 13 H -0.000069 -0.000004 -0.054329 0.002374 0.395196 -0.023480 14 C -0.016284 -0.009503 0.439201 -0.043472 -0.105823 0.003247 15 H -0.001577 0.000227 -0.054304 0.002374 0.000912 -0.000029 16 H 0.000227 -0.000081 -0.044223 -0.002369 0.003247 -0.000059 13 14 15 16 1 C -0.000076 -0.033013 -0.000076 0.000417 2 H -0.000006 0.000475 -0.000006 -0.000007 3 C -0.016276 -0.020013 0.000333 0.000120 4 H 0.000226 0.000120 -0.000004 -0.000001 5 H -0.001574 0.000332 -0.000069 -0.000004 6 C 0.000332 0.081198 -0.016304 -0.009503 7 H -0.000069 -0.016284 -0.001577 0.000227 8 H -0.000004 -0.009503 0.000227 -0.000081 9 C -0.054329 0.439201 -0.054304 -0.044223 10 H 0.002374 -0.043472 0.002374 -0.002369 11 C 0.395196 -0.105823 0.000912 0.003247 12 H -0.023480 0.003247 -0.000029 -0.000059 13 H 0.477433 0.000908 0.001746 -0.000029 14 C 0.000908 5.342188 0.395187 0.392460 15 H 0.001746 0.395187 0.477419 -0.023477 16 H -0.000029 0.392460 -0.023477 0.468324 Mulliken charges: 1 1 C -0.219467 2 H 0.208749 3 C -0.427212 4 H 0.214933 5 H 0.217621 6 C -0.427241 7 H 0.217630 8 H 0.214952 9 C -0.219507 10 H 0.208748 11 C -0.427189 12 H 0.214961 13 H 0.217629 14 C -0.427210 15 H 0.217647 16 H 0.214956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010718 3 C 0.005342 6 C 0.005340 9 C -0.010758 11 C 0.005401 14 C 0.005393 Electronic spatial extent (au): = 587.7793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8234 YY= -35.7150 ZZ= -36.1433 XY= 0.0002 XZ= 0.0008 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9295 YY= 3.1789 ZZ= 2.7506 XY= 0.0002 XZ= 0.0008 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.0001 ZZZ= 1.4130 XYY= 0.0005 XXY= 0.0007 XXZ= -2.2464 XZZ= 0.0005 YZZ= -0.0001 YYZ= -1.4211 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1550 YYYY= -307.7729 ZZZZ= -89.1404 XXXY= 0.0020 XXXZ= 0.0055 YYYX= 0.0004 YYYZ= -0.0002 ZZZX= 0.0019 ZZZY= 0.0001 XXYY= -116.4701 XXZZ= -75.9930 YYZZ= -68.2313 XXYZ= 0.0010 YYXZ= 0.0024 ZZXY= -0.0001 N-N= 2.288346162903D+02 E-N=-9.960148777879D+02 KE= 2.312136593227D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C6H10|LH2213|22-Jan-2016| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,5.7652613301,-0.1150390807, -1.7753679335|H,5.7670010086,0.9466581817,-1.9524797048|C,6.9722803531 ,-0.7106991728,-1.464286564|H,7.8896563381,-0.1945270111,-1.6772202629 |H,7.0438122065,-1.782232067,-1.491142599|C,4.5595482123,-0.7038917876 ,-1.446826876|H,4.48168638,-1.7749691504,-1.4727721548|H,3.6420731664, -0.1825922331,-1.6464031773|C,5.7853034123,-0.1151280125,1.0041129856| H,5.7896255911,0.9465229516,1.1814841688|C,6.9876034866,-0.7108875333, 0.6756053022|H,7.9081221641,-0.1949591763,0.8751127449|H,7.0590864348, -1.7824274521,0.7013556062|C,4.5749535822,-0.703851127,0.6928641955|H, 4.4974898314,-1.774969326,0.7193401515|H,3.6604608725,-0.1825567435,0. 9057065475||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028025|RMSD=6. 146e-009|RMSF=1.516e-005|Dipole=-0.0002281,-0.0623275,-0.0000489|Quadr upole=2.3630778,2.0450151,-4.4080929,-0.00095,-0.0486547,0.0007419|PG= C01 [X(C6H10)]||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 16:54:53 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: "H:\Transition structures experiment\OTCABTS(e)-berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,5.7652613301,-0.1150390807,-1.7753679335 H,0,5.7670010086,0.9466581817,-1.9524797048 C,0,6.9722803531,-0.7106991728,-1.464286564 H,0,7.8896563381,-0.1945270111,-1.6772202629 H,0,7.0438122065,-1.782232067,-1.491142599 C,0,4.5595482123,-0.7038917876,-1.446826876 H,0,4.48168638,-1.7749691504,-1.4727721548 H,0,3.6420731664,-0.1825922331,-1.6464031773 C,0,5.7853034123,-0.1151280125,1.0041129856 H,0,5.7896255911,0.9465229516,1.1814841688 C,0,6.9876034866,-0.7108875333,0.6756053022 H,0,7.9081221641,-0.1949591763,0.8751127449 H,0,7.0590864348,-1.7824274521,0.7013556062 C,0,4.5749535822,-0.703851127,0.6928641955 H,0,4.4974898314,-1.774969326,0.7193401515 H,0,3.6604608725,-0.1825567435,0.9057065475 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0764 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3815 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3815 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(5,13) 2.1926 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(7,15) 2.1922 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0764 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3814 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4477 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.4508 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 121.6831 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.6339 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8575 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 114.6818 calculate D2E/DX2 analytically ! ! A7 A(3,5,13) 88.5992 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 118.8505 calculate D2E/DX2 analytically ! ! A9 A(1,6,8) 119.6382 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 114.6819 calculate D2E/DX2 analytically ! ! A11 A(6,7,15) 88.5861 calculate D2E/DX2 analytically ! ! A12 A(10,9,11) 117.4551 calculate D2E/DX2 analytically ! ! A13 A(10,9,14) 117.4502 calculate D2E/DX2 analytically ! ! A14 A(11,9,14) 121.6792 calculate D2E/DX2 analytically ! ! A15 A(9,11,12) 119.6457 calculate D2E/DX2 analytically ! ! A16 A(9,11,13) 118.8419 calculate D2E/DX2 analytically ! ! A17 A(12,11,13) 114.6904 calculate D2E/DX2 analytically ! ! A18 A(5,13,11) 88.5948 calculate D2E/DX2 analytically ! ! A19 A(9,14,15) 118.852 calculate D2E/DX2 analytically ! ! A20 A(9,14,16) 119.64 calculate D2E/DX2 analytically ! ! A21 A(15,14,16) 114.6897 calculate D2E/DX2 analytically ! ! A22 A(7,15,14) 88.6176 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -17.4152 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -166.9581 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -176.0093 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 34.4478 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 166.9502 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 17.4127 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -34.4563 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 176.0062 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,13) -106.1199 calculate D2E/DX2 analytically ! ! D10 D(4,3,5,13) 102.8854 calculate D2E/DX2 analytically ! ! D11 D(3,5,13,11) -0.0221 calculate D2E/DX2 analytically ! ! D12 D(1,6,7,15) 106.1415 calculate D2E/DX2 analytically ! ! D13 D(8,6,7,15) -102.8677 calculate D2E/DX2 analytically ! ! D14 D(6,7,15,14) 0.0012 calculate D2E/DX2 analytically ! ! D15 D(10,9,11,12) 17.3952 calculate D2E/DX2 analytically ! ! D16 D(10,9,11,13) 166.9505 calculate D2E/DX2 analytically ! ! D17 D(14,9,11,12) 175.9979 calculate D2E/DX2 analytically ! ! D18 D(14,9,11,13) -34.4467 calculate D2E/DX2 analytically ! ! D19 D(10,9,14,15) -166.9678 calculate D2E/DX2 analytically ! ! D20 D(10,9,14,16) -17.4053 calculate D2E/DX2 analytically ! ! D21 D(11,9,14,15) 34.4284 calculate D2E/DX2 analytically ! ! D22 D(11,9,14,16) -176.009 calculate D2E/DX2 analytically ! ! D23 D(9,11,13,5) 106.1464 calculate D2E/DX2 analytically ! ! D24 D(12,11,13,5) -102.8457 calculate D2E/DX2 analytically ! ! D25 D(9,14,15,7) -106.1297 calculate D2E/DX2 analytically ! ! D26 D(16,14,15,7) 102.8573 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 5.765261 -0.115039 -1.775368 2 1 0 5.767001 0.946658 -1.952480 3 6 0 6.972280 -0.710699 -1.464287 4 1 0 7.889656 -0.194527 -1.677220 5 1 0 7.043812 -1.782232 -1.491143 6 6 0 4.559548 -0.703892 -1.446827 7 1 0 4.481686 -1.774969 -1.472772 8 1 0 3.642073 -0.182592 -1.646403 9 6 0 5.785303 -0.115128 1.004113 10 1 0 5.789626 0.946523 1.181484 11 6 0 6.987603 -0.710888 0.675605 12 1 0 7.908122 -0.194959 0.875113 13 1 0 7.059086 -1.782427 0.701356 14 6 0 4.574954 -0.703851 0.692864 15 1 0 4.497490 -1.774969 0.719340 16 1 0 3.660461 -0.182557 0.905707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076370 0.000000 3 C 1.381477 2.106624 0.000000 4 H 2.128146 2.425642 1.073943 0.000000 5 H 2.120144 3.047937 1.074254 1.808559 0.000000 6 C 1.381460 2.106642 2.412805 3.376708 2.708570 7 H 2.120023 3.047853 2.708468 3.762161 2.562202 8 H 2.128174 2.425739 3.376736 4.247712 3.762284 9 C 2.779553 3.141523 2.802966 3.409421 3.254133 10 H 3.141732 3.134046 3.338437 3.726166 4.020202 11 C 2.802932 3.338287 2.139947 2.572181 2.417795 12 H 3.409294 3.725986 2.571882 2.552400 2.977521 13 H 3.253971 4.019979 2.417880 2.978069 2.192551 14 C 2.802803 3.338114 3.224984 4.106576 3.468149 15 H 3.253641 4.019644 3.467778 4.443883 3.371950 16 H 3.409238 3.725838 4.106574 4.955578 4.444200 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.073939 1.808525 0.000000 9 C 2.802896 3.254144 3.409285 0.000000 10 H 3.338410 4.020236 3.726101 1.076374 0.000000 11 C 3.224937 3.468057 4.106506 1.381438 2.106674 12 H 4.106503 4.444036 4.955539 2.128232 2.425876 13 H 3.467797 3.371925 4.443807 2.119923 3.047823 14 C 2.139747 2.417845 2.571799 1.381455 2.106635 15 H 2.417300 2.192169 2.977271 2.120055 3.047903 16 H 2.571879 2.977810 2.552176 2.128188 2.425740 11 12 13 14 15 11 C 0.000000 12 H 1.073937 0.000000 13 H 1.074230 1.808621 0.000000 14 C 2.412722 3.376714 2.708194 0.000000 15 H 2.708293 3.762062 2.561671 1.074242 0.000000 16 H 3.376679 4.247790 3.761915 1.073940 1.808626 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 1.389742 -0.000073 -0.413915 2 1 0 1.566858 -0.000113 -1.475613 3 6 0 1.070010 1.206391 0.178278 4 1 0 1.276376 2.123784 -0.340526 5 1 0 1.096332 1.281190 1.249601 6 6 0 1.069837 -1.206413 0.178398 7 1 0 1.096318 -1.281012 1.249694 8 1 0 1.275991 -2.123928 -0.340266 9 6 0 -1.389811 0.000056 -0.413880 10 1 0 -1.567188 0.000059 -1.475538 11 6 0 -1.069937 1.206384 0.178425 12 1 0 -1.276024 2.123965 -0.340144 13 1 0 -1.096219 1.280757 1.249755 14 6 0 -1.069910 -1.206338 0.178316 15 1 0 -1.095851 -1.280914 1.249652 16 1 0 -1.276185 -2.123825 -0.340351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349655 3.7589870 2.3802911 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 228.8346162903 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(e)-berny.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=4724547. 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) = -231.602802460 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -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=4700475. 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= 2.95D+01 4.04D+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= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.22D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.01D-12 3.05D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.92D-14 4.68D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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= 1.63D+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=4700843. 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= 7.60D-02 1.40D-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= 5.03D-03 2.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-07 1.39D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-09 8.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-12 4.61D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-14 2.95D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 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 -- -11.16953 -11.16897 -11.16864 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03909 -0.94469 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52289 -0.50443 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31351 -0.29212 Alpha virt. eigenvalues -- 0.14561 0.17071 0.26438 0.28742 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35699 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43029 0.48104 0.53550 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84104 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00489 1.01014 1.07038 Alpha virt. eigenvalues -- 1.08306 1.09474 1.12987 1.16181 1.18652 Alpha virt. eigenvalues -- 1.25690 1.25782 1.31744 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37296 1.37356 1.40832 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46673 1.47396 1.61233 1.78588 Alpha virt. eigenvalues -- 1.84859 1.86665 1.97392 2.11070 2.63467 Alpha virt. eigenvalues -- 2.69580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281973 0.407760 0.439264 -0.044233 -0.054290 0.439193 2 H 0.407760 0.469764 -0.043477 -0.002371 0.002374 -0.043474 3 C 0.439264 -0.043477 5.342144 0.392456 0.395177 -0.105806 4 H -0.044233 -0.002371 0.392456 0.468365 -0.023491 0.003247 5 H -0.054290 0.002374 0.395177 -0.023491 0.477434 0.000909 6 C 0.439193 -0.043474 -0.105806 0.003247 0.000909 5.342241 7 H -0.054305 0.002374 0.000907 -0.000029 0.001744 0.395186 8 H -0.044222 -0.002370 0.003247 -0.000059 -0.000029 0.392452 9 C -0.086048 -0.000293 -0.032997 0.000417 -0.000075 -0.033008 10 H -0.000294 0.000041 0.000475 -0.000007 -0.000006 0.000473 11 C -0.033000 0.000474 0.081155 -0.009490 -0.016279 -0.020017 12 H 0.000417 -0.000007 -0.009498 -0.000081 0.000226 0.000120 13 H -0.000076 -0.000006 -0.016276 0.000226 -0.001574 0.000332 14 C -0.033013 0.000475 -0.020013 0.000120 0.000332 0.081198 15 H -0.000076 -0.000006 0.000333 -0.000004 -0.000069 -0.016304 16 H 0.000417 -0.000007 0.000120 -0.000001 -0.000004 -0.009503 7 8 9 10 11 12 1 C -0.054305 -0.044222 -0.086048 -0.000294 -0.033000 0.000417 2 H 0.002374 -0.002370 -0.000293 0.000041 0.000474 -0.000007 3 C 0.000907 0.003247 -0.032997 0.000475 0.081155 -0.009498 4 H -0.000029 -0.000059 0.000417 -0.000007 -0.009490 -0.000081 5 H 0.001744 -0.000029 -0.000075 -0.000006 -0.016279 0.000226 6 C 0.395186 0.392452 -0.033008 0.000473 -0.020017 0.000120 7 H 0.477438 -0.023490 -0.000074 -0.000006 0.000332 -0.000004 8 H -0.023490 0.468351 0.000417 -0.000007 0.000121 -0.000001 9 C -0.000074 0.000417 5.282036 0.407755 0.439247 -0.044216 10 H -0.000006 -0.000007 0.407755 0.469748 -0.043460 -0.002369 11 C 0.000332 0.000121 0.439247 -0.043460 5.342118 0.392457 12 H -0.000004 -0.000001 -0.044216 -0.002369 0.392457 0.468314 13 H -0.000069 -0.000004 -0.054329 0.002374 0.395196 -0.023480 14 C -0.016284 -0.009503 0.439201 -0.043472 -0.105823 0.003247 15 H -0.001577 0.000227 -0.054304 0.002374 0.000912 -0.000029 16 H 0.000227 -0.000081 -0.044223 -0.002369 0.003247 -0.000059 13 14 15 16 1 C -0.000076 -0.033013 -0.000076 0.000417 2 H -0.000006 0.000475 -0.000006 -0.000007 3 C -0.016276 -0.020013 0.000333 0.000120 4 H 0.000226 0.000120 -0.000004 -0.000001 5 H -0.001574 0.000332 -0.000069 -0.000004 6 C 0.000332 0.081198 -0.016304 -0.009503 7 H -0.000069 -0.016284 -0.001577 0.000227 8 H -0.000004 -0.009503 0.000227 -0.000081 9 C -0.054329 0.439201 -0.054304 -0.044223 10 H 0.002374 -0.043472 0.002374 -0.002369 11 C 0.395196 -0.105823 0.000912 0.003247 12 H -0.023480 0.003247 -0.000029 -0.000059 13 H 0.477433 0.000908 0.001746 -0.000029 14 C 0.000908 5.342188 0.395187 0.392460 15 H 0.001746 0.395187 0.477419 -0.023477 16 H -0.000029 0.392460 -0.023477 0.468324 Mulliken charges: 1 1 C -0.219467 2 H 0.208749 3 C -0.427212 4 H 0.214933 5 H 0.217621 6 C -0.427241 7 H 0.217630 8 H 0.214952 9 C -0.219507 10 H 0.208748 11 C -0.427189 12 H 0.214961 13 H 0.217629 14 C -0.427210 15 H 0.217647 16 H 0.214956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010718 3 C 0.005342 6 C 0.005340 9 C -0.010758 11 C 0.005401 14 C 0.005393 APT charges: 1 1 C -0.168930 2 H 0.022896 3 C 0.064389 4 H 0.004909 5 H 0.003688 6 C 0.064399 7 H 0.003669 8 H 0.004920 9 C -0.168965 10 H 0.022903 11 C 0.064431 12 H 0.004960 13 H 0.003680 14 C 0.064410 15 H 0.003708 16 H 0.004933 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.146034 3 C 0.072986 6 C 0.072988 9 C -0.146062 11 C 0.073072 14 C 0.073051 Electronic spatial extent (au): = 587.7793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8234 YY= -35.7150 ZZ= -36.1433 XY= 0.0002 XZ= 0.0008 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9295 YY= 3.1789 ZZ= 2.7506 XY= 0.0002 XZ= 0.0008 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.0001 ZZZ= 1.4130 XYY= 0.0005 XXY= 0.0007 XXZ= -2.2464 XZZ= 0.0005 YZZ= -0.0001 YYZ= -1.4211 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1550 YYYY= -307.7729 ZZZZ= -89.1404 XXXY= 0.0020 XXXZ= 0.0055 YYYX= 0.0004 YYYZ= -0.0002 ZZZX= 0.0019 ZZZY= 0.0001 XXYY= -116.4701 XXZZ= -75.9930 YYZZ= -68.2313 XXYZ= 0.0010 YYXZ= 0.0024 ZZXY= -0.0001 N-N= 2.288346162903D+02 E-N=-9.960148778246D+02 KE= 2.312136593336D+02 Exact polarizability: 63.742 0.001 74.234 0.002 0.001 50.335 Approx polarizability: 59.556 0.002 74.153 0.002 0.002 47.596 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 --- -840.0580 -2.6717 -1.0567 0.0006 0.0007 0.0007 Low frequencies --- 1.3359 155.2572 382.0547 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2491129 1.1575443 0.3270164 Diagonal vibrational hyperpolarizability: -0.0020933 -0.0163658 -0.5223714 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 -- -840.0580 155.2572 382.0547 Red. masses -- 8.4519 2.2248 5.3927 Frc consts -- 3.5142 0.0316 0.4638 IR Inten -- 1.6237 0.0000 0.0609 Raman Activ -- 27.0107 0.1938 42.0213 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 2 1 0.00 0.05 0.00 0.00 0.19 0.00 0.36 0.00 0.03 3 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 0.29 0.01 0.00 4 1 0.02 0.01 -0.03 0.05 0.04 0.33 0.28 0.02 0.01 5 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 0.08 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 0.29 -0.01 0.00 7 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 0.08 0.00 0.00 8 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 0.28 -0.02 0.01 9 6 0.00 0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 10 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 0.03 11 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 -0.29 0.01 0.00 12 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 -0.28 0.02 0.01 13 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 -0.08 0.00 0.00 14 6 0.40 -0.06 0.03 0.01 0.04 0.16 -0.29 -0.01 0.00 15 1 -0.27 -0.06 0.03 0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 0.03 -0.05 -0.04 0.33 -0.28 -0.02 0.01 4 5 6 A A A Frequencies -- 395.2629 441.8795 459.2518 Red. masses -- 4.5465 2.1412 2.1535 Frc consts -- 0.4185 0.2463 0.2676 IR Inten -- 0.0000 12.2309 0.0068 Raman Activ -- 21.0771 18.1687 1.7831 Depolar (P) -- 0.7500 0.7500 0.1192 Depolar (U) -- 0.8571 0.8571 0.2130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 -0.15 0.00 -0.01 0.14 0.00 0.12 2 1 0.00 0.17 0.00 -0.54 0.00 -0.07 0.47 0.00 0.18 3 6 0.21 0.16 0.04 0.08 0.00 0.09 -0.07 0.05 -0.05 4 1 0.23 0.16 0.04 0.04 0.00 0.09 0.03 -0.02 -0.15 5 1 0.22 0.17 0.04 0.24 -0.06 0.09 -0.18 0.22 -0.06 6 6 -0.21 0.16 -0.04 0.08 0.00 0.09 -0.07 -0.05 -0.05 7 1 -0.22 0.17 -0.04 0.24 0.06 0.09 -0.18 -0.22 -0.06 8 1 -0.23 0.16 -0.04 0.04 0.00 0.09 0.03 0.02 -0.15 9 6 0.00 -0.14 0.00 -0.15 0.00 0.01 -0.14 0.00 0.11 10 1 0.00 -0.17 0.00 -0.54 0.00 0.07 -0.48 0.00 0.17 11 6 0.21 -0.16 -0.04 0.08 0.00 -0.09 0.07 0.04 -0.05 12 1 0.23 -0.16 -0.04 0.04 0.00 -0.09 -0.03 -0.02 -0.13 13 1 0.22 -0.16 -0.04 0.24 0.06 -0.09 0.18 0.19 -0.06 14 6 -0.21 -0.16 0.04 0.08 0.00 -0.09 0.07 -0.04 -0.05 15 1 -0.22 -0.17 0.04 0.24 -0.06 -0.09 0.18 -0.19 -0.06 16 1 -0.23 -0.16 0.04 0.04 0.00 -0.09 -0.03 0.02 -0.13 7 8 9 A A A Frequencies -- 459.7685 494.1976 858.5119 Red. masses -- 1.7183 1.8142 1.4370 Frc consts -- 0.2140 0.2611 0.6240 IR Inten -- 2.7551 0.0412 0.1266 Raman Activ -- 0.6499 8.1980 5.1453 Depolar (P) -- 0.7459 0.1994 0.7300 Depolar (U) -- 0.8545 0.3325 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 2 1 0.15 0.00 -0.09 0.31 0.00 -0.04 0.23 0.00 0.07 3 6 -0.02 -0.09 0.03 -0.05 -0.08 0.02 0.00 0.03 -0.01 4 1 0.04 0.04 0.27 0.01 0.03 0.25 0.38 0.03 0.13 5 1 -0.10 -0.36 0.05 -0.12 -0.32 0.04 -0.21 -0.08 0.00 6 6 -0.02 0.09 0.03 -0.05 0.08 0.02 0.00 -0.04 -0.01 7 1 -0.10 0.36 0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 8 1 0.04 -0.04 0.27 0.01 -0.03 0.25 0.38 -0.03 0.13 9 6 0.02 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 10 1 0.11 0.00 0.10 -0.31 0.00 -0.04 -0.23 0.00 0.07 11 6 -0.01 0.09 -0.03 0.05 -0.09 0.02 0.00 0.03 -0.01 12 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.38 0.03 0.13 13 1 -0.08 0.37 -0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 14 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.03 -0.01 15 1 -0.08 -0.37 -0.05 0.12 0.32 0.04 0.21 0.08 0.00 16 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.4075 872.1113 886.1057 Red. masses -- 1.2606 1.4579 1.0880 Frc consts -- 0.5562 0.6533 0.5033 IR Inten -- 15.8226 71.8841 7.4853 Raman Activ -- 1.1274 6.2446 0.6328 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 2 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 3 6 0.04 0.03 0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 4 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 5 1 0.37 0.12 0.03 0.12 0.02 0.02 0.18 0.18 0.01 6 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 -0.18 0.18 -0.01 8 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 9 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 10 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 11 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 12 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 13 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 -0.18 0.18 0.01 14 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 15 1 0.37 0.12 -0.03 0.12 0.02 -0.02 0.18 0.18 -0.01 16 1 0.29 -0.06 0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 13 14 15 A A A Frequencies -- 981.2663 1085.2602 1105.8271 Red. masses -- 1.2296 1.0422 1.8285 Frc consts -- 0.6976 0.7232 1.3174 IR Inten -- 0.0000 0.0000 2.6484 Raman Activ -- 0.7773 3.8287 7.1623 Depolar (P) -- 0.7500 0.7500 0.0473 Depolar (U) -- 0.8571 0.8571 0.0903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 2 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 3 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 4 1 0.27 0.11 0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 5 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 6 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 7 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 8 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 10 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 11 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 12 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.18 0.20 0.23 13 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 14 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 15 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 16 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 16 17 18 A A A Frequencies -- 1119.3053 1131.1191 1160.7265 Red. masses -- 1.0766 1.9132 1.2590 Frc consts -- 0.7947 1.4422 0.9994 IR Inten -- 0.2038 26.4566 0.1530 Raman Activ -- 0.0001 0.1137 19.2624 Depolar (P) -- 0.7492 0.7500 0.3206 Depolar (U) -- 0.8566 0.8571 0.4856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 2 1 0.00 0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 3 6 -0.01 -0.02 0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 4 1 0.19 -0.17 -0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 5 1 -0.25 0.25 0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 6 6 0.01 -0.02 -0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 7 1 0.25 0.25 -0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 8 1 -0.19 -0.17 0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 9 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 10 1 0.00 0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 11 6 0.01 -0.02 0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 12 1 -0.19 -0.17 -0.15 0.05 0.32 0.27 0.36 0.20 0.10 13 1 0.25 0.25 0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 14 6 -0.01 -0.02 -0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 15 1 -0.25 0.25 -0.01 0.17 0.08 0.01 0.24 0.03 0.01 16 1 0.19 -0.17 0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.6027 1188.1785 1198.2033 Red. masses -- 1.2209 1.2190 1.2364 Frc consts -- 0.9723 1.0140 1.0459 IR Inten -- 31.5436 0.0000 0.0001 Raman Activ -- 2.9801 5.4263 6.9420 Depolar (P) -- 0.7500 0.1490 0.7500 Depolar (U) -- 0.8571 0.2593 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 2 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 3 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 4 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 -0.33 0.05 -0.04 5 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.37 0.02 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 8 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 0.33 0.05 0.04 9 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 10 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 11 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 12 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 -0.33 -0.05 0.04 13 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.36 -0.02 0.00 14 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 15 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 16 1 -0.35 0.07 0.02 -0.03 0.06 -0.02 0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4989 1396.5378 1403.1164 Red. masses -- 1.2708 1.4488 2.0927 Frc consts -- 1.1117 1.6648 2.4274 IR Inten -- 20.3488 3.5410 2.1025 Raman Activ -- 3.2385 7.0437 2.6177 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 2 1 0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 0.18 3 6 -0.07 0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 4 1 0.13 0.05 0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 5 1 0.45 -0.06 0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 6 6 -0.07 -0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 0.45 0.06 0.01 -0.23 -0.19 0.05 0.06 0.42 -0.07 8 1 0.13 -0.05 0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 9 6 0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 10 1 0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 11 6 -0.07 -0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 12 1 0.13 -0.05 -0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 13 1 0.45 0.06 -0.01 -0.23 -0.19 -0.05 0.06 0.41 0.07 14 6 -0.07 0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 15 1 0.45 -0.06 -0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 16 1 0.13 0.05 -0.10 0.11 -0.08 0.06 -0.15 0.07 -0.04 25 26 27 A A A Frequencies -- 1417.6711 1423.5855 1583.0156 Red. masses -- 1.8756 1.3469 1.3352 Frc consts -- 2.2210 1.6082 1.9713 IR Inten -- 0.1062 0.0000 10.4137 Raman Activ -- 9.9347 8.8485 0.0174 Depolar (P) -- 0.0500 0.7500 0.7499 Depolar (U) -- 0.0952 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 2 1 -0.02 0.00 0.16 0.00 -0.62 0.00 0.00 -0.49 0.00 3 6 0.01 -0.01 -0.08 -0.02 0.04 0.05 -0.02 -0.01 0.03 4 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 5 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 6 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 7 1 0.20 0.39 -0.06 0.03 0.20 -0.05 0.01 -0.15 -0.03 8 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 9 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 10 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 11 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 12 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 13 1 -0.20 -0.39 -0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 14 6 -0.01 0.01 -0.08 0.02 -0.04 0.05 -0.02 -0.01 -0.03 15 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 16 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7593 1671.4376 1687.0707 Red. masses -- 1.1983 1.2690 1.5067 Frc consts -- 1.8068 2.0889 2.5266 IR Inten -- 0.0000 0.5780 0.0557 Raman Activ -- 9.3272 3.5423 23.4308 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.00 0.10 0.00 2 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 -0.24 0.00 3 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 -0.02 -0.07 -0.02 4 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 0.06 0.08 0.27 5 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 0.09 0.34 -0.05 6 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 0.02 -0.07 0.02 7 1 -0.05 0.26 0.04 -0.04 0.32 0.06 -0.09 0.34 0.05 8 1 0.03 0.19 -0.30 0.03 0.16 -0.33 -0.06 0.08 -0.27 9 6 0.00 0.08 0.00 0.02 0.00 0.03 0.00 0.10 0.00 10 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 -0.24 0.00 11 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 0.02 -0.07 -0.02 12 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 -0.06 0.08 0.27 13 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 -0.09 0.34 -0.05 14 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 -0.02 -0.07 0.02 15 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 0.09 0.34 0.05 16 1 0.03 -0.19 0.30 0.03 -0.16 0.33 0.06 0.08 -0.27 31 32 33 A A A Frequencies -- 1687.1545 1747.5419 3302.0046 Red. masses -- 1.2401 2.8544 1.0710 Frc consts -- 2.0797 5.1359 6.8801 IR Inten -- 8.4677 0.0000 0.4050 Raman Activ -- 10.5335 22.1834 20.6351 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 0.00 -0.22 0.00 0.01 0.00 -0.04 2 1 0.00 0.00 0.04 0.00 0.38 0.00 -0.09 0.00 0.53 3 6 0.01 -0.06 -0.04 -0.02 0.12 0.03 0.00 -0.02 -0.01 4 1 -0.01 0.16 0.33 -0.01 0.00 -0.20 0.05 0.22 -0.13 5 1 0.07 0.32 -0.06 -0.01 -0.30 0.08 0.00 0.01 0.19 6 6 0.01 0.06 -0.04 0.02 0.12 -0.03 0.00 0.02 0.00 7 1 0.06 -0.32 -0.06 0.01 -0.30 -0.08 0.00 -0.01 0.18 8 1 -0.01 -0.16 0.33 0.01 0.00 0.20 0.04 -0.21 -0.12 9 6 0.02 0.00 0.03 0.00 0.22 0.00 0.01 0.00 0.04 10 1 0.00 0.00 0.04 0.00 -0.38 0.00 -0.09 0.00 -0.54 11 6 -0.01 -0.06 -0.04 -0.02 -0.12 -0.03 0.00 0.02 0.01 12 1 0.01 0.16 0.33 -0.01 0.00 0.20 0.05 -0.22 0.13 13 1 -0.07 0.32 -0.06 -0.01 0.30 -0.08 0.00 -0.01 -0.19 14 6 -0.01 0.06 -0.04 0.02 -0.12 0.03 0.00 -0.02 0.00 15 1 -0.06 -0.32 -0.06 0.01 0.30 0.08 0.00 0.01 -0.18 16 1 0.01 -0.16 0.33 0.01 0.00 -0.20 0.05 0.21 0.13 34 35 36 A A A Frequencies -- 3302.8918 3307.2936 3308.9971 Red. masses -- 1.0589 1.0816 1.0753 Frc consts -- 6.8063 6.9703 6.9371 IR Inten -- 0.0019 27.4401 31.0849 Raman Activ -- 27.0358 77.6410 2.1549 Depolar (P) -- 0.7499 0.7013 0.7500 Depolar (U) -- 0.8571 0.8244 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 2 1 0.00 0.00 -0.01 -0.11 0.00 0.64 -0.07 0.00 0.41 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 1 0.05 0.26 -0.16 0.03 0.15 -0.09 -0.03 -0.17 0.10 5 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 6 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 7 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 8 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 -0.03 0.17 0.10 9 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 10 1 0.00 0.00 0.01 0.11 0.00 0.64 -0.07 0.00 -0.40 11 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 12 1 0.05 -0.26 0.15 -0.03 0.15 -0.09 -0.03 0.17 -0.10 13 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 14 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 15 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.36 16 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.5132 3324.6484 3379.7840 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8456 6.9318 7.5046 IR Inten -- 30.9773 1.0983 0.0003 Raman Activ -- 0.2887 361.9768 23.4407 Depolar (P) -- 0.7206 0.0785 0.7500 Depolar (U) -- 0.8376 0.1455 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 3 6 0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 4 1 -0.06 -0.29 0.17 0.05 0.26 -0.15 0.07 0.34 -0.19 5 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 -0.03 -0.31 6 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 7 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 8 1 0.06 -0.29 -0.17 0.06 -0.26 -0.15 -0.07 0.34 0.19 9 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 11 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 12 1 0.06 -0.29 0.17 -0.05 0.26 -0.15 0.07 -0.34 0.19 13 1 0.00 -0.02 -0.37 0.00 0.02 0.36 0.00 0.03 0.30 14 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 15 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 0.03 -0.30 16 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 -0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8851 3396.8404 3403.6679 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5731 7.6030 IR Inten -- 1.5699 12.5227 40.1277 Raman Activ -- 36.0858 92.0563 97.6558 Depolar (P) -- 0.7500 0.7500 0.6046 Depolar (U) -- 0.8571 0.8571 0.7536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 3 6 0.01 0.03 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 4 1 -0.07 -0.33 0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 5 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 6 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 7 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 8 1 -0.07 0.33 0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 11 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 12 1 -0.07 0.32 -0.18 0.07 -0.32 0.17 -0.06 0.30 -0.17 13 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 14 6 0.01 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 -0.07 -0.33 -0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 397.96140 480.11371 758.20189 X 1.00000 0.00002 0.00001 Y -0.00002 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18040 0.11424 Rotational constants (GHZ): 4.53497 3.75899 2.38029 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.5 (Joules/Mol) 95.30271 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.38 549.69 568.69 635.77 660.76 (Kelvin) 661.50 711.04 1235.21 1245.13 1254.77 1274.91 1411.82 1561.45 1591.04 1610.43 1627.43 1670.02 1672.72 1709.52 1723.95 1753.15 2009.30 2018.77 2039.71 2048.22 2277.60 2301.69 2404.82 2427.32 2427.44 2514.32 4750.84 4752.12 4758.45 4760.90 4773.16 4783.42 4862.75 4868.65 4887.29 4897.11 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.598 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257403D-56 -56.589386 -130.301877 Total V=0 0.185310D+14 13.267899 30.550467 Vib (Bot) 0.646376D-69 -69.189515 -159.314746 Vib (Bot) 1 0.130401D+01 0.115280 0.265441 Vib (Bot) 2 0.472564D+00 -0.325539 -0.749581 Vib (Bot) 3 0.452489D+00 -0.344392 -0.792991 Vib (Bot) 4 0.390632D+00 -0.408232 -0.939989 Vib (Bot) 5 0.370588D+00 -0.431108 -0.992664 Vib (Bot) 6 0.370014D+00 -0.431782 -0.994215 Vib (Bot) 7 0.334274D+00 -0.475897 -1.095793 Vib (V=0) 0.465340D+01 0.667771 1.537599 Vib (V=0) 1 0.189658D+01 0.277971 0.640052 Vib (V=0) 2 0.118798D+01 0.074809 0.172255 Vib (V=0) 3 0.117435D+01 0.069797 0.160714 Vib (V=0) 4 0.113450D+01 0.054805 0.126194 Vib (V=0) 5 0.112236D+01 0.050133 0.115436 Vib (V=0) 6 0.112202D+01 0.050001 0.115132 Vib (V=0) 7 0.110145D+01 0.041964 0.096625 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136248D+06 5.134331 11.822235 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037493 -0.000018293 0.000012586 2 1 -0.000001679 -0.000000005 0.000000134 3 6 -0.000024352 0.000013970 -0.000040107 4 1 -0.000000671 0.000000130 0.000011754 5 1 -0.000009996 0.000001514 0.000009212 6 6 -0.000009355 0.000036863 -0.000018144 7 1 0.000000569 -0.000026886 0.000018356 8 1 0.000002898 0.000002744 -0.000005698 9 6 0.000009970 0.000016877 0.000006755 10 1 0.000003357 -0.000002760 -0.000005038 11 6 -0.000010029 0.000015025 0.000012615 12 1 -0.000006921 -0.000002629 0.000014037 13 1 0.000018742 -0.000015700 -0.000021698 14 6 -0.000007245 -0.000011202 -0.000021368 15 1 -0.000006299 -0.000002988 0.000022249 16 1 0.000003519 -0.000006658 0.000004353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040107 RMS 0.000015167 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039310 RMS 0.000011508 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 --- -0.17701 0.00923 0.01442 0.01448 0.01916 Eigenvalues --- 0.02419 0.02583 0.02620 0.03920 0.03957 Eigenvalues --- 0.04466 0.04762 0.04832 0.04876 0.11813 Eigenvalues --- 0.12054 0.12334 0.12426 0.12775 0.13269 Eigenvalues --- 0.14128 0.14383 0.16250 0.17757 0.20217 Eigenvalues --- 0.21962 0.25196 0.38744 0.38985 0.39502 Eigenvalues --- 0.39687 0.39768 0.40020 0.40094 0.40197 Eigenvalues --- 0.42079 0.42173 0.44423 0.51094 0.52261 Eigenvalues --- 0.57691 0.99617 Eigenvectors required to have negative eigenvalues: D23 D25 D9 D12 R6 1 -0.26072 -0.26071 0.26070 0.26070 0.23368 R9 R3 R2 R12 R11 1 -0.23364 0.19658 -0.19656 0.19656 -0.19655 Angle between quadratic step and forces= 60.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017094 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R2 2.61061 -0.00003 0.00000 -0.00006 -0.00006 2.61055 R3 2.61058 0.00001 0.00000 -0.00003 -0.00003 2.61055 R4 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R5 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R6 4.14332 0.00000 0.00000 -0.00057 -0.00057 4.14275 R7 2.02998 0.00003 0.00000 0.00006 0.00006 2.03003 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 4.14260 0.00001 0.00000 0.00015 0.00015 4.14275 R10 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R11 2.61054 0.00000 0.00000 0.00001 0.00001 2.61055 R12 2.61057 0.00001 0.00000 -0.00002 -0.00002 2.61055 R13 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R14 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R15 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 A1 2.04985 0.00000 0.00000 0.00004 0.00004 2.04989 A2 2.04990 -0.00001 0.00000 -0.00001 -0.00001 2.04989 A3 2.12377 0.00001 0.00000 0.00002 0.00002 2.12379 A4 2.08800 0.00000 0.00000 0.00009 0.00009 2.08810 A5 2.07446 0.00000 0.00000 -0.00007 -0.00007 2.07439 A6 2.00158 0.00000 0.00000 0.00008 0.00008 2.00165 A7 1.54635 0.00003 0.00000 0.00012 0.00012 1.54647 A8 2.07433 0.00000 0.00000 0.00005 0.00005 2.07439 A9 2.08808 -0.00001 0.00000 0.00002 0.00002 2.08810 A10 2.00158 0.00001 0.00000 0.00008 0.00008 2.00165 A11 1.54612 0.00004 0.00000 0.00035 0.00035 1.54647 A12 2.04998 -0.00001 0.00000 -0.00008 -0.00008 2.04989 A13 2.04989 0.00001 0.00000 0.00000 0.00000 2.04989 A14 2.12370 0.00000 0.00000 0.00009 0.00009 2.12379 A15 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A16 2.07418 0.00002 0.00000 0.00020 0.00020 2.07439 A17 2.00173 0.00000 0.00000 -0.00007 -0.00007 2.00165 A18 1.54627 0.00002 0.00000 0.00020 0.00020 1.54647 A19 2.07436 0.00000 0.00000 0.00003 0.00003 2.07439 A20 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A21 2.00171 -0.00001 0.00000 -0.00006 -0.00006 2.00165 A22 1.54667 0.00000 0.00000 -0.00020 -0.00020 1.54647 D1 -0.30395 0.00001 0.00000 0.00016 0.00016 -0.30379 D2 -2.91397 0.00000 0.00000 -0.00007 -0.00007 -2.91404 D3 -3.07194 0.00001 0.00000 0.00000 0.00000 -3.07194 D4 0.60123 0.00000 0.00000 -0.00023 -0.00023 0.60100 D5 2.91383 0.00001 0.00000 0.00020 0.00020 2.91403 D6 0.30391 0.00000 0.00000 -0.00012 -0.00012 0.30379 D7 -0.60138 0.00001 0.00000 0.00038 0.00038 -0.60100 D8 3.07189 0.00000 0.00000 0.00005 0.00005 3.07194 D9 -1.85214 0.00000 0.00000 -0.00016 -0.00016 -1.85230 D10 1.79569 -0.00001 0.00000 -0.00038 -0.00038 1.79531 D11 -0.00039 0.00002 0.00000 0.00039 0.00039 0.00000 D12 1.85252 0.00000 0.00000 -0.00022 -0.00022 1.85230 D13 -1.79538 0.00000 0.00000 0.00007 0.00007 -1.79531 D14 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 D15 0.30360 0.00001 0.00000 0.00019 0.00019 0.30379 D16 2.91384 0.00001 0.00000 0.00020 0.00020 2.91403 D17 3.07174 0.00001 0.00000 0.00020 0.00020 3.07194 D18 -0.60121 0.00001 0.00000 0.00021 0.00021 -0.60100 D19 -2.91414 0.00001 0.00000 0.00010 0.00010 -2.91403 D20 -0.30378 0.00000 0.00000 -0.00001 -0.00001 -0.30379 D21 0.60089 0.00001 0.00000 0.00011 0.00011 0.60100 D22 -3.07194 0.00000 0.00000 -0.00001 -0.00001 -3.07194 D23 1.85260 -0.00001 0.00000 -0.00031 -0.00031 1.85230 D24 -1.79500 -0.00001 0.00000 -0.00031 -0.00031 -1.79531 D25 -1.85231 0.00000 0.00000 0.00001 0.00001 -1.85230 D26 1.79520 0.00001 0.00000 0.00011 0.00011 1.79531 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-3.015853D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0764 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3815 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3815 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0739 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(5,13) 2.1926 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0739 -DE/DX = 0.0 ! ! R9 R(7,15) 2.1922 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0764 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3814 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3815 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0739 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4477 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.4508 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.6831 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.6339 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8575 -DE/DX = 0.0 ! ! A6 A(4,3,5) 114.6818 -DE/DX = 0.0 ! ! A7 A(3,5,13) 88.5992 -DE/DX = 0.0 ! ! A8 A(1,6,7) 118.8505 -DE/DX = 0.0 ! ! A9 A(1,6,8) 119.6382 -DE/DX = 0.0 ! ! A10 A(7,6,8) 114.6819 -DE/DX = 0.0 ! ! A11 A(6,7,15) 88.5861 -DE/DX = 0.0 ! ! A12 A(10,9,11) 117.4551 -DE/DX = 0.0 ! ! A13 A(10,9,14) 117.4502 -DE/DX = 0.0 ! ! A14 A(11,9,14) 121.6792 -DE/DX = 0.0 ! ! A15 A(9,11,12) 119.6457 -DE/DX = 0.0 ! ! A16 A(9,11,13) 118.8419 -DE/DX = 0.0 ! ! A17 A(12,11,13) 114.6904 -DE/DX = 0.0 ! ! A18 A(5,13,11) 88.5948 -DE/DX = 0.0 ! ! A19 A(9,14,15) 118.852 -DE/DX = 0.0 ! ! A20 A(9,14,16) 119.64 -DE/DX = 0.0 ! ! A21 A(15,14,16) 114.6897 -DE/DX = 0.0 ! ! A22 A(7,15,14) 88.6176 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -17.4152 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -166.9581 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -176.0093 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 34.4478 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 166.9502 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 17.4127 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -34.4563 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 176.0062 -DE/DX = 0.0 ! ! D9 D(1,3,5,13) -106.1199 -DE/DX = 0.0 ! ! D10 D(4,3,5,13) 102.8854 -DE/DX = 0.0 ! ! D11 D(3,5,13,11) -0.0221 -DE/DX = 0.0 ! ! D12 D(1,6,7,15) 106.1415 -DE/DX = 0.0 ! ! D13 D(8,6,7,15) -102.8677 -DE/DX = 0.0 ! ! D14 D(6,7,15,14) 0.0012 -DE/DX = 0.0 ! ! D15 D(10,9,11,12) 17.3952 -DE/DX = 0.0 ! ! D16 D(10,9,11,13) 166.9505 -DE/DX = 0.0 ! ! D17 D(14,9,11,12) 175.9979 -DE/DX = 0.0 ! ! D18 D(14,9,11,13) -34.4467 -DE/DX = 0.0 ! ! D19 D(10,9,14,15) -166.9678 -DE/DX = 0.0 ! ! D20 D(10,9,14,16) -17.4053 -DE/DX = 0.0 ! ! D21 D(11,9,14,15) 34.4284 -DE/DX = 0.0 ! ! D22 D(11,9,14,16) -176.009 -DE/DX = 0.0 ! ! D23 D(9,11,13,5) 106.1464 -DE/DX = 0.0 ! ! D24 D(12,11,13,5) -102.8457 -DE/DX = 0.0 ! ! D25 D(9,14,15,7) -106.1297 -DE/DX = 0.0 ! ! D26 D(16,14,15,7) 102.8573 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H10|LH2213|22-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,5.7652613301,-0.1150390807,-1.7753679335|H,5. 7670010086,0.9466581817,-1.9524797048|C,6.9722803531,-0.7106991728,-1. 464286564|H,7.8896563381,-0.1945270111,-1.6772202629|H,7.0438122065,-1 .782232067,-1.491142599|C,4.5595482123,-0.7038917876,-1.446826876|H,4. 48168638,-1.7749691504,-1.4727721548|H,3.6420731664,-0.1825922331,-1.6 464031773|C,5.7853034123,-0.1151280125,1.0041129856|H,5.7896255911,0.9 465229516,1.1814841688|C,6.9876034866,-0.7108875333,0.6756053022|H,7.9 081221641,-0.1949591763,0.8751127449|H,7.0590864348,-1.7824274521,0.70 13556062|C,4.5749535822,-0.703851127,0.6928641955|H,4.4974898314,-1.77 4969326,0.7193401515|H,3.6604608725,-0.1825567435,0.9057065475||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.6028025|RMSD=2.022e-009|RMSF=1.51 7e-005|ZeroPoint=0.1518745|Thermal=0.1575034|Dipole=-0.0002281,-0.0623 275,-0.0000487|DipoleDeriv=-0.0717885,0.0006043,-0.0043421,-0.0013175, 0.1289852,-0.2599178,-0.0036427,0.0027686,-0.5639858,0.0396149,-0.0004 148,0.0011478,0.0003315,-0.1241437,0.1108632,0.0008458,0.0066247,0.153 2155,0.0548674,0.0377353,0.0095667,0.0358938,0.0645708,0.1814979,-0.07 07217,-0.0364909,0.0737296,-0.0634188,-0.0433254,0.064708,-0.0562519,0 .0250279,0.017633,0.0939598,0.0187605,0.0531167,0.0257034,-0.0191464,0 .0141452,0.0290525,-0.0919938,-0.0328454,0.0460902,0.0070276,0.0773555 ,0.0553891,-0.0382112,-0.0082628,-0.0331371,0.0649847,0.1820811,0.0708 385,-0.0362294,0.072824,0.0247742,0.018598,-0.0135698,-0.0301972,-0.09 19348,-0.0323428,-0.0452701,0.0070138,0.0781673,-0.0651159,0.0440939,- 0.0629156,0.0569962,0.024486,0.0171709,-0.0921267,0.0186346,0.0553892, 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0.00032348,0.00111977,0.00147955,-0.00406630,-0.00043694,-0.00000056,- 0.00079504,0.00065249,-0.00038496,-0.00049699,0.00041224,-0.00022366,0 .12959494,-0.14413000,-0.03522166,0.03026897,-0.01291699,-0.00789435,- 0.13812576,0.14293493,-0.00737931,-0.00116842,0.00059921,-0.00003646,0 .00015208,-0.00025085,0.00452444,-0.00107442,0.00617911,0.00000980,-0. 00009546,-0.00070226,-0.00002083,-0.00011936,-0.00088353,0.01252038,-0 .00319822,-0.01244719,-0.00004191,-0.00013683,-0.00036852,-0.00012565, 0.00065868,0.00119105,-0.02165736,0.00669479,0.00557385,0.00063003,0.0 0136788,-0.00520957,0.00257331,-0.00486480,-0.00081877,-0.00035479,-0. 00039406,0.00066310,0.00051215,-0.00060615,0.00035907,0.06435163,-0.03 436698,-0.04691090,-0.00175642,0.00081957,0.00149919,-0.05374901,0.036 33169,0.05152701||-0.00003749,0.00001829,-0.00001259,0.00000168,0.,-0. 00000013,0.00002435,-0.00001397,0.00004011,0.00000067,-0.00000013,-0.0 0001175,0.00001000,-0.00000151,-0.00000921,0.00000936,-0.00003686,0.00 001814,-0.00000057,0.00002689,-0.00001836,-0.00000290,-0.00000274,0.00 000570,-0.00000997,-0.00001688,-0.00000676,-0.00000336,0.00000276,0.00 000504,0.00001003,-0.00001502,-0.00001261,0.00000692,0.00000263,-0.000 01404,-0.00001874,0.00001570,0.00002170,0.00000725,0.00001120,0.000021 37,0.00000630,0.00000299,-0.00002225,-0.00000352,0.00000666,-0.0000043 5|||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 16:55:03 2016.