Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12280. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 N 3.39806 1.44013 0. H 3.21356 0.45232 -0.17953 C 4.44288 1.69675 1.005 H 4.88896 0.88855 1.56209 C 4.30912 2.07953 -0.96368 H 5.04085 1.50143 -1.50486 C 4.02372 3.47393 -1.36495 H 4.89024 4.12934 -1.20148 H 3.75949 3.5275 -2.43202 H 3.17553 3.89957 -0.80501 C 4.67589 3.09736 1.41832 H 5.72846 3.38753 1.2957 H 4.06621 3.80679 0.83599 H 4.40925 3.24242 2.47623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0208 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4723 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4723 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0782 calculate D2E/DX2 analytically ! ! R5 R(3,11) 1.4788 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0782 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.4788 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0987 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1006 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1019 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.1019 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.1006 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6445 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 114.6445 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 86.0985 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.0415 calculate D2E/DX2 analytically ! ! A5 A(1,3,11) 117.885 calculate D2E/DX2 analytically ! ! A6 A(4,3,11) 120.0232 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.0415 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.885 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.0232 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 111.7097 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 110.8127 calculate D2E/DX2 analytically ! ! A12 A(5,7,10) 112.0186 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 107.7319 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 107.5213 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 106.8031 calculate D2E/DX2 analytically ! ! A16 A(3,11,12) 111.7097 calculate D2E/DX2 analytically ! ! A17 A(3,11,13) 112.0186 calculate D2E/DX2 analytically ! ! A18 A(3,11,14) 110.8127 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 107.5213 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 107.7319 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 106.8031 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -5.8236 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,11) -174.1043 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -121.1993 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,11) 70.52 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -26.0765 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 142.2042 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 89.2993 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -102.4201 calculate D2E/DX2 analytically ! ! D9 D(1,3,11,12) -125.4878 calculate D2E/DX2 analytically ! ! D10 D(1,3,11,13) -4.7873 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,14) 114.3771 calculate D2E/DX2 analytically ! ! D12 D(4,3,11,12) 66.1076 calculate D2E/DX2 analytically ! ! D13 D(4,3,11,13) -173.1919 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,14) -54.0275 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,8) 125.4878 calculate D2E/DX2 analytically ! ! D16 D(1,5,7,9) -114.3771 calculate D2E/DX2 analytically ! ! D17 D(1,5,7,10) 4.7873 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,8) -66.1076 calculate D2E/DX2 analytically ! ! D19 D(6,5,7,9) 54.0275 calculate D2E/DX2 analytically ! ! D20 D(6,5,7,10) 173.1919 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 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 7 0 3.398058 1.440129 0.000000 2 1 0 3.213562 0.452318 -0.179529 3 6 0 4.442881 1.696745 1.005000 4 1 0 4.888957 0.888549 1.562087 5 6 0 4.309119 2.079525 -0.963677 6 1 0 5.040851 1.501427 -1.504862 7 6 0 4.023719 3.473933 -1.364951 8 1 0 4.890236 4.129340 -1.201477 9 1 0 3.759490 3.527503 -2.432022 10 1 0 3.175534 3.899565 -0.805013 11 6 0 4.675893 3.097360 1.418316 12 1 0 5.728461 3.387534 1.295698 13 1 0 4.066212 3.806790 0.835986 14 1 0 4.409250 3.242422 2.476232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.020804 0.000000 3 C 1.472254 2.112566 0.000000 4 H 2.228707 2.455703 1.078198 0.000000 5 C 1.472254 2.112566 2.010000 2.852037 0.000000 6 H 2.228707 2.489201 2.587494 3.131272 1.078198 7 C 2.528022 3.345404 2.991782 4.000049 1.478799 8 H 3.301817 4.168465 3.314541 4.259109 2.143826 9 H 3.225290 3.850782 3.953709 4.918605 2.134191 10 H 2.597381 3.503739 3.120053 4.195854 2.150055 11 C 2.528022 3.418738 1.478799 2.223716 2.616181 12 H 3.301817 4.137210 2.143826 2.649652 2.971564 13 H 2.597381 3.607044 2.150055 3.117734 2.506239 14 H 3.225290 4.033289 2.134191 2.570311 3.632537 6 7 8 9 10 6 H 0.000000 7 C 2.223716 0.000000 8 H 2.649652 1.098697 0.000000 9 H 2.570311 1.100603 1.776242 0.000000 10 H 3.117734 1.101867 1.774876 1.768218 0.000000 11 C 3.350398 2.883351 2.823870 3.981196 2.799607 12 H 3.445772 3.161117 2.736563 4.218096 3.345534 13 H 3.426980 2.226370 2.221331 3.294230 1.869436 14 H 4.390796 3.867417 3.813596 4.959276 3.566575 11 12 13 14 11 C 0.000000 12 H 1.098697 0.000000 13 H 1.101867 1.774876 0.000000 14 H 1.100603 1.776242 1.768218 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.115779 1.160273 -0.490454 2 1 0 0.176515 2.172147 -0.370189 3 6 0 1.174505 0.396500 0.190194 4 1 0 1.991245 0.897520 0.684589 5 6 0 -0.819438 0.488080 0.426637 6 1 0 -1.060215 0.915361 1.386829 7 6 0 -1.616989 -0.639164 -0.102590 8 1 0 -1.492796 -1.545721 0.505577 9 1 0 -2.688511 -0.388149 -0.115173 10 1 0 -1.337155 -0.893148 -1.137624 11 6 0 1.234538 -1.062369 -0.044206 12 1 0 1.214229 -1.626608 0.898321 13 1 0 0.393074 -1.416619 -0.661099 14 1 0 2.157463 -1.334984 -0.578263 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2197821 4.6331222 3.2500606 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.8864576985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.926885057801E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.00D-02 Max=1.72D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.15D-03 Max=2.71D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.49D-04 Max=8.36D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.54D-04 Max=1.22D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=3.09D-05 Max=2.20D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=5.10D-06 Max=4.31D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=7.49D-07 Max=4.38D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 38 RMS=1.14D-07 Max=4.96D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=5.96D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=9.15D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15185 -0.97196 -0.93871 -0.74269 -0.73753 Alpha occ. eigenvalues -- -0.65595 -0.55737 -0.53317 -0.51011 -0.50444 Alpha occ. eigenvalues -- -0.49093 -0.48071 -0.43991 -0.37429 -0.28159 Alpha virt. eigenvalues -- 0.01124 0.11730 0.16083 0.16848 0.17629 Alpha virt. eigenvalues -- 0.20531 0.20958 0.21255 0.21506 0.21813 Alpha virt. eigenvalues -- 0.22553 0.24096 0.25331 0.25783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.366219 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.772709 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.076722 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.864697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.107082 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871367 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.444341 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849576 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841021 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829311 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.464180 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846681 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 N 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.821563 0.000000 14 H 0.000000 0.844530 Mulliken charges: 1 1 N -0.366219 2 H 0.227291 3 C -0.076722 4 H 0.135303 5 C -0.107082 6 H 0.128633 7 C -0.444341 8 H 0.150424 9 H 0.158979 10 H 0.170689 11 C -0.464180 12 H 0.153319 13 H 0.178437 14 H 0.155470 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.138929 3 C 0.058581 5 C 0.021550 7 C 0.035750 11 C 0.023047 APT charges: 1 1 N -0.366219 2 H 0.227291 3 C -0.076722 4 H 0.135303 5 C -0.107082 6 H 0.128633 7 C -0.444341 8 H 0.150424 9 H 0.158979 10 H 0.170689 11 C -0.464180 12 H 0.153319 13 H 0.178437 14 H 0.155470 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.138929 3 C 0.058581 5 C 0.021550 7 C 0.035750 11 C 0.023047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1449 Y= -0.3187 Z= 1.6126 Tot= 1.6502 N-N= 1.188864576985D+02 E-N=-2.003963051619D+02 KE=-1.844877554617D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.048 -0.551 21.772 -4.223 -1.552 17.114 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 7 0.003973162 0.011467063 0.008727334 2 1 -0.000024509 0.000669464 0.001832972 3 6 -0.010087724 0.009307213 -0.067501977 4 1 0.004758854 0.000266608 -0.006997969 5 6 0.005789199 -0.026905621 0.044192816 6 1 0.000624127 0.000523617 0.002248506 7 6 -0.000560782 -0.000802406 -0.007917060 8 1 0.000867666 0.000272389 -0.001246503 9 1 0.000041931 -0.000111118 -0.000247710 10 1 -0.001252860 0.000295944 -0.000328013 11 6 -0.003416831 0.001027681 0.019781754 12 1 -0.000082789 -0.000878176 0.000279808 13 1 -0.001174970 0.003511456 0.006374964 14 1 0.000545527 0.001355885 0.000801078 ------------------------------------------------------------------- Cartesian Forces: Max 0.067501977 RMS 0.014049142 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064693911 RMS 0.014719815 Search for a saddle point. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09888 0.00027 0.00043 0.01352 0.01739 Eigenvalues --- 0.02070 0.04174 0.04446 0.04551 0.04596 Eigenvalues --- 0.04714 0.08500 0.09486 0.09613 0.10857 Eigenvalues --- 0.11044 0.11517 0.11711 0.12650 0.13034 Eigenvalues --- 0.13823 0.15915 0.25300 0.25698 0.25979 Eigenvalues --- 0.26007 0.26159 0.26973 0.27573 0.27874 Eigenvalues --- 0.28188 0.34681 0.40147 0.41757 0.47199 Eigenvalues --- 0.76521 Eigenvectors required to have negative eigenvalues: A3 D4 D3 D5 D2 1 0.64016 -0.50812 -0.33205 -0.24875 -0.15154 D13 A1 D8 R2 D6 1 -0.10356 -0.10260 0.10184 -0.10067 -0.09725 RFO step: Lambda0=4.161319560D-02 Lambda=-2.95860967D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.19836586 RMS(Int)= 0.02801978 Iteration 2 RMS(Cart)= 0.04950166 RMS(Int)= 0.00280121 Iteration 3 RMS(Cart)= 0.00130880 RMS(Int)= 0.00262452 Iteration 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.00262452 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00262452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92904 -0.00097 0.00000 -0.00533 -0.00533 1.92371 R2 2.78216 -0.03643 0.00000 -0.13979 -0.13979 2.64237 R3 2.78216 -0.03222 0.00000 -0.07397 -0.07397 2.70819 R4 2.03750 -0.00185 0.00000 0.01876 0.01876 2.05626 R5 2.79453 0.01171 0.00000 -0.00010 -0.00010 2.79442 R6 2.03750 -0.00099 0.00000 -0.01133 -0.01133 2.02617 R7 2.79453 0.00249 0.00000 -0.00817 -0.00817 2.78636 R8 2.07624 0.00066 0.00000 0.00166 0.00166 2.07790 R9 2.07984 0.00022 0.00000 0.00271 0.00271 2.08254 R10 2.08223 0.00091 0.00000 -0.00459 -0.00459 2.07763 R11 2.07624 -0.00034 0.00000 0.00380 0.00380 2.08004 R12 2.08223 -0.00046 0.00000 -0.01389 -0.01389 2.06834 R13 2.07984 0.00082 0.00000 0.00433 0.00433 2.08417 A1 2.00092 0.00817 0.00000 0.00366 -0.00710 1.99382 A2 2.00092 -0.00200 0.00000 0.06196 0.05710 2.05802 A3 1.50270 -0.06469 0.00000 0.17601 0.16962 1.67232 A4 2.11257 -0.01454 0.00000 -0.04041 -0.04430 2.06828 A5 2.05748 0.03097 0.00000 0.12775 0.12385 2.18133 A6 2.09480 -0.01725 0.00000 -0.05830 -0.06223 2.03257 A7 2.11257 -0.00532 0.00000 0.00600 0.00133 2.11390 A8 2.05748 0.01052 0.00000 -0.01025 -0.01489 2.04259 A9 2.09480 -0.00569 0.00000 0.03619 0.03158 2.12638 A10 1.94970 0.00041 0.00000 0.00308 0.00307 1.95277 A11 1.93405 -0.00077 0.00000 -0.00210 -0.00210 1.93195 A12 1.95509 0.00070 0.00000 0.00156 0.00155 1.95664 A13 1.88028 -0.00054 0.00000 -0.00662 -0.00662 1.87366 A14 1.87660 0.00052 0.00000 0.00675 0.00673 1.88333 A15 1.86407 -0.00037 0.00000 -0.00303 -0.00303 1.86104 A16 1.94970 -0.00221 0.00000 -0.01362 -0.01364 1.93607 A17 1.95509 0.00843 0.00000 0.04365 0.04359 1.99868 A18 1.93405 -0.00019 0.00000 -0.00577 -0.00598 1.92807 A19 1.87660 -0.00069 0.00000 -0.01823 -0.01813 1.85847 A20 1.88028 -0.00075 0.00000 -0.00582 -0.00596 1.87432 A21 1.86407 -0.00503 0.00000 -0.00165 -0.00188 1.86219 D1 -0.10164 -0.00052 0.00000 0.06043 0.06137 -0.04027 D2 -3.03869 0.00589 0.00000 -0.09330 -0.09332 -3.13201 D3 -2.11533 0.03129 0.00000 -0.09250 -0.09248 -2.20781 D4 1.23081 0.03770 0.00000 -0.24624 -0.24718 0.98363 D5 -0.45512 0.00643 0.00000 -0.35317 -0.35652 -0.81164 D6 2.48193 0.00313 0.00000 -0.17292 -0.17811 2.30382 D7 1.55857 -0.01555 0.00000 -0.25662 -0.25143 1.30714 D8 -1.78757 -0.01885 0.00000 -0.07637 -0.07303 -1.86059 D9 -2.19017 -0.00351 0.00000 0.06550 0.06533 -2.12484 D10 -0.08355 -0.00004 0.00000 0.06309 0.06269 -0.02086 D11 1.99626 -0.00095 0.00000 0.08595 0.08570 2.08196 D12 1.15380 0.00257 0.00000 -0.08849 -0.08812 1.06568 D13 -3.02277 0.00605 0.00000 -0.09090 -0.09076 -3.11352 D14 -0.94296 0.00513 0.00000 -0.06804 -0.06774 -1.01070 D15 2.19017 0.00254 0.00000 -0.09274 -0.09338 2.09680 D16 -1.99626 0.00161 0.00000 -0.10049 -0.10114 -2.09739 D17 0.08355 0.00108 0.00000 -0.10471 -0.10536 -0.02181 D18 -1.15380 -0.00071 0.00000 0.08201 0.08267 -1.07113 D19 0.94296 -0.00164 0.00000 0.07426 0.07490 1.01786 D20 3.02277 -0.00216 0.00000 0.07004 0.07068 3.09345 Item Value Threshold Converged? Maximum Force 0.064694 0.000450 NO RMS Force 0.014720 0.000300 NO Maximum Displacement 0.729834 0.001800 NO RMS Displacement 0.239448 0.001200 NO Predicted change in Energy= 7.389805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.493468 1.490368 -0.040383 2 1 0 3.267234 0.510523 -0.198519 3 6 0 4.335006 1.715923 1.053293 4 1 0 4.642810 0.863899 1.656059 5 6 0 4.325521 2.150588 -1.002469 6 1 0 5.223544 1.691453 -1.366291 7 6 0 3.872475 3.466516 -1.489464 8 1 0 4.603553 4.258284 -1.271069 9 1 0 3.724543 3.447823 -2.581365 10 1 0 2.910777 3.762902 -1.046686 11 6 0 4.802978 3.044597 1.503083 12 1 0 5.902509 3.095498 1.501361 13 1 0 4.452424 3.880980 0.890268 14 1 0 4.465384 3.243789 2.533970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017981 0.000000 3 C 1.398280 2.039647 0.000000 4 H 2.142747 2.335925 1.088125 0.000000 5 C 1.433113 2.110952 2.101233 2.970524 0.000000 6 H 2.188980 2.566211 2.577690 3.186958 1.072202 7 C 2.479646 3.281882 3.121558 4.154678 1.474477 8 H 3.226180 4.120901 3.455196 4.482351 2.142856 9 H 3.215838 3.809832 4.072208 5.047340 2.130002 10 H 2.552760 3.380002 3.260132 4.325388 2.145463 11 C 2.552005 3.416942 1.478744 2.191917 2.702778 12 H 3.279770 4.064033 2.135663 2.567257 3.106269 13 H 2.738746 3.734985 2.174359 3.118567 2.567648 14 H 3.262882 4.046332 2.131614 2.542850 3.704193 6 7 8 9 10 6 H 0.000000 7 C 2.234146 0.000000 8 H 2.642363 1.099576 0.000000 9 H 2.609262 1.102035 1.773805 0.000000 10 H 3.121208 1.099436 1.777988 1.765426 0.000000 11 C 3.200185 3.162149 3.034588 4.243622 3.255412 12 H 3.264317 3.633693 3.275015 4.640724 3.986030 13 H 3.237393 2.484199 2.199222 3.573468 2.478388 14 H 4.265746 4.072980 3.940382 5.172729 3.937941 11 12 13 14 11 C 0.000000 12 H 1.100709 0.000000 13 H 1.094517 1.758739 0.000000 14 H 1.102894 1.775837 1.762934 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.026583 1.112329 -0.382536 2 1 0 0.057180 2.125550 -0.289086 3 6 0 1.192789 0.462103 0.032623 4 1 0 2.030404 1.066381 0.375064 5 6 0 -0.859211 0.385585 0.478291 6 1 0 -0.901515 0.590149 1.529947 7 6 0 -1.727321 -0.625405 -0.152873 8 1 0 -1.547184 -1.631296 0.253085 9 1 0 -2.789771 -0.387529 0.017702 10 1 0 -1.585887 -0.670199 -1.242254 11 6 0 1.409316 -1.000072 -0.010324 12 1 0 1.634396 -1.393830 0.992599 13 1 0 0.556566 -1.574647 -0.385352 14 1 0 2.266285 -1.244153 -0.660251 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8417773 4.1298418 3.0601524 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2447481012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999571 -0.012023 -0.014556 -0.022382 Ang= -3.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.990691803617E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 1.0054 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 7 -0.005759600 0.002226477 0.010168169 2 1 -0.008274799 0.002192395 -0.003569489 3 6 0.011522112 -0.004823070 -0.018175317 4 1 0.003489379 0.000397072 0.001229728 5 6 0.000886736 -0.007528014 0.005982977 6 1 0.004358767 0.003654378 0.004324306 7 6 -0.000744673 0.000364022 -0.008836556 8 1 0.000014146 -0.000318474 -0.000184989 9 1 0.000223308 0.000548622 -0.000104244 10 1 -0.000616699 0.000452358 0.000008079 11 6 -0.003566891 0.001251067 0.009676106 12 1 0.000027055 -0.000476248 0.000103173 13 1 -0.002001664 0.001809882 -0.000648487 14 1 0.000442823 0.000249532 0.000026543 ------------------------------------------------------------------- Cartesian Forces: Max 0.018175317 RMS 0.005042738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015676853 RMS 0.004234029 Search for a saddle point. Step number 2 out of a maximum of 64 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 --- -0.10972 0.00030 0.00044 0.00875 0.01793 Eigenvalues --- 0.02028 0.04313 0.04483 0.04576 0.04597 Eigenvalues --- 0.04713 0.08462 0.09412 0.09516 0.10859 Eigenvalues --- 0.11034 0.11597 0.11735 0.12672 0.13321 Eigenvalues --- 0.13834 0.15779 0.25282 0.25693 0.25979 Eigenvalues --- 0.26006 0.26157 0.26962 0.27580 0.27875 Eigenvalues --- 0.28185 0.34697 0.40260 0.41753 0.47228 Eigenvalues --- 0.76506 Eigenvectors required to have negative eigenvalues: A3 D4 D3 D5 D6 1 -0.61145 0.49655 0.33859 0.30608 0.16025 A1 D2 D8 R2 D13 1 0.14416 0.13405 -0.10062 0.09857 0.09453 RFO step: Lambda0=3.799401056D-03 Lambda=-1.44197000D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08258186 RMS(Int)= 0.04210250 Iteration 2 RMS(Cart)= 0.06491777 RMS(Int)= 0.00239341 Iteration 3 RMS(Cart)= 0.00252750 RMS(Int)= 0.00152688 Iteration 4 RMS(Cart)= 0.00000483 RMS(Int)= 0.00152688 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92371 0.00028 0.00000 -0.01707 -0.01707 1.90664 R2 2.64237 -0.00038 0.00000 -0.05187 -0.05187 2.59050 R3 2.70819 0.00029 0.00000 -0.00491 -0.00491 2.70328 R4 2.05626 0.00136 0.00000 0.00548 0.00548 2.06173 R5 2.79442 0.00372 0.00000 0.02511 0.02511 2.81953 R6 2.02617 0.00062 0.00000 0.00479 0.00479 2.03096 R7 2.78636 0.00429 0.00000 0.00740 0.00740 2.79375 R8 2.07790 -0.00026 0.00000 -0.00109 -0.00109 2.07680 R9 2.08254 0.00006 0.00000 -0.00302 -0.00302 2.07952 R10 2.07763 0.00066 0.00000 -0.00168 -0.00168 2.07595 R11 2.08004 0.00000 0.00000 -0.00230 -0.00230 2.07774 R12 2.06834 0.00239 0.00000 0.01404 0.01404 2.08237 R13 2.08417 -0.00007 0.00000 -0.00576 -0.00576 2.07841 A1 1.99382 0.00517 0.00000 0.12572 0.12240 2.11622 A2 2.05802 -0.00079 0.00000 0.04562 0.03949 2.09751 A3 1.67232 -0.01568 0.00000 0.00434 0.00014 1.67246 A4 2.06828 0.00127 0.00000 0.08742 0.08643 2.15470 A5 2.18133 0.00345 0.00000 -0.06331 -0.06407 2.11727 A6 2.03257 -0.00486 0.00000 -0.02705 -0.02764 2.00493 A7 2.11390 -0.00286 0.00000 -0.00363 -0.00642 2.10748 A8 2.04259 0.00810 0.00000 0.02229 0.01955 2.06215 A9 2.12638 -0.00525 0.00000 -0.01547 -0.01818 2.10820 A10 1.95277 -0.00050 0.00000 -0.00964 -0.00965 1.94312 A11 1.93195 0.00059 0.00000 0.00924 0.00922 1.94116 A12 1.95664 0.00059 0.00000 0.00093 0.00088 1.95752 A13 1.87366 -0.00038 0.00000 -0.00086 -0.00084 1.87282 A14 1.88333 -0.00002 0.00000 -0.00769 -0.00774 1.87559 A15 1.86104 -0.00032 0.00000 0.00843 0.00837 1.86940 A16 1.93607 -0.00046 0.00000 -0.00080 -0.00088 1.93519 A17 1.99868 -0.00023 0.00000 -0.02289 -0.02292 1.97576 A18 1.92807 0.00050 0.00000 0.00782 0.00784 1.93591 A19 1.85847 0.00087 0.00000 0.00207 0.00195 1.86043 A20 1.87432 -0.00019 0.00000 0.00246 0.00245 1.87676 A21 1.86219 -0.00049 0.00000 0.01291 0.01296 1.87515 D1 -0.04027 0.00087 0.00000 0.07510 0.07589 0.03562 D2 -3.13201 0.00444 0.00000 0.14884 0.15247 -2.97954 D3 -2.20781 0.00920 0.00000 -0.03522 -0.03885 -2.24666 D4 0.98363 0.01276 0.00000 0.03852 0.03772 1.02135 D5 -0.81164 -0.00438 0.00000 -0.48712 -0.48752 -1.29915 D6 2.30382 -0.00506 0.00000 -0.35135 -0.35126 1.95256 D7 1.30714 -0.00915 0.00000 -0.31118 -0.31127 0.99587 D8 -1.86059 -0.00984 0.00000 -0.17541 -0.17501 -2.03561 D9 -2.12484 -0.00151 0.00000 -0.03314 -0.03212 -2.15696 D10 -0.02086 -0.00088 0.00000 -0.04736 -0.04624 -0.06710 D11 2.08196 -0.00130 0.00000 -0.04072 -0.03969 2.04227 D12 1.06568 0.00184 0.00000 0.03626 0.03517 1.10085 D13 -3.11352 0.00247 0.00000 0.02204 0.02105 -3.09248 D14 -1.01070 0.00205 0.00000 0.02867 0.02759 -0.98311 D15 2.09680 0.00040 0.00000 -0.09066 -0.09038 2.00641 D16 -2.09739 -0.00002 0.00000 -0.09189 -0.09167 -2.18906 D17 -0.02181 0.00036 0.00000 -0.07442 -0.07416 -0.09597 D18 -1.07113 -0.00025 0.00000 0.04634 0.04612 -1.02501 D19 1.01786 -0.00067 0.00000 0.04512 0.04484 1.06270 D20 3.09345 -0.00029 0.00000 0.06259 0.06234 -3.12739 Item Value Threshold Converged? Maximum Force 0.015677 0.000450 NO RMS Force 0.004234 0.000300 NO Maximum Displacement 0.377966 0.001800 NO RMS Displacement 0.130390 0.001200 NO Predicted change in Energy=-9.258067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.500812 1.532059 0.006923 2 1 0 3.075239 0.644574 -0.214971 3 6 0 4.379319 1.658069 1.051686 4 1 0 4.694372 0.821287 1.676879 5 6 0 4.324610 2.195379 -0.956270 6 1 0 5.317682 1.842161 -1.166280 7 6 0 3.829176 3.456642 -1.547372 8 1 0 4.464308 4.307568 -1.263956 9 1 0 3.821836 3.405480 -2.646593 10 1 0 2.804237 3.689442 -1.227828 11 6 0 4.851268 2.996990 1.510718 12 1 0 5.948896 3.055589 1.484914 13 1 0 4.477136 3.825964 0.888537 14 1 0 4.533333 3.191939 2.545402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.008949 0.000000 3 C 1.370832 2.081398 0.000000 4 H 2.172218 2.496380 1.091022 0.000000 5 C 1.430516 2.124958 2.079322 2.993046 0.000000 6 H 2.184854 2.714361 2.415324 3.084518 1.074737 7 C 2.495531 3.201787 3.208212 4.253170 1.478391 8 H 3.201080 4.055541 3.519839 4.566793 2.139049 9 H 3.264033 3.754037 4.128135 5.111925 2.138766 10 H 2.581498 3.220333 3.435628 4.498472 2.148838 11 C 2.496228 3.415573 1.492030 2.187672 2.646880 12 H 3.240172 4.118313 2.145768 2.569589 3.055756 13 H 2.644324 3.647504 2.176225 3.113962 2.466857 14 H 3.203931 4.029239 2.146547 2.529873 3.646697 6 7 8 9 10 6 H 0.000000 7 C 2.228774 0.000000 8 H 2.610751 1.098997 0.000000 9 H 2.621612 1.100435 1.771501 0.000000 10 H 3.119879 1.098547 1.771785 1.768908 0.000000 11 C 2.952539 3.256972 3.092923 4.302305 3.488475 12 H 2.983231 3.721400 3.365671 4.660060 4.201145 13 H 2.977292 2.547530 2.205751 3.619858 2.701153 14 H 4.026623 4.161335 3.969963 5.244868 4.180257 11 12 13 14 11 C 0.000000 12 H 1.099493 0.000000 13 H 1.101945 1.764999 0.000000 14 H 1.099845 1.773991 1.774922 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.067545 1.081714 -0.354297 2 1 0 -0.005822 2.086989 -0.399221 3 6 0 1.220351 0.470891 0.066553 4 1 0 2.102158 1.017682 0.403847 5 6 0 -0.810359 0.333721 0.491970 6 1 0 -0.674159 0.329080 1.558032 7 6 0 -1.816490 -0.541496 -0.146260 8 1 0 -1.625663 -1.600176 0.078629 9 1 0 -2.830936 -0.308662 0.211016 10 1 0 -1.826058 -0.433202 -1.239414 11 6 0 1.406231 -1.004263 -0.058032 12 1 0 1.630022 -1.454952 0.919558 13 1 0 0.515132 -1.522804 -0.447057 14 1 0 2.244118 -1.239070 -0.730692 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2500712 3.9751799 3.0355829 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2889100329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999627 -0.022044 -0.010699 0.012077 Ang= -3.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.909255835560E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0049 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 7 0.011333054 0.004344709 -0.007326025 2 1 -0.006648321 0.002475283 0.000337951 3 6 0.008039276 -0.001407969 0.007973429 4 1 -0.001460773 -0.000045726 -0.002763981 5 6 -0.010918869 -0.007854508 -0.001470814 6 1 0.002399175 0.003288985 0.001485588 7 6 -0.000841154 -0.001645070 -0.006107012 8 1 0.000254213 0.000370330 -0.000223156 9 1 0.000218521 -0.000035157 -0.000051379 10 1 -0.000583282 0.000280035 -0.000365476 11 6 -0.001290744 0.000222441 0.005923623 12 1 -0.000160825 -0.000191729 0.000106645 13 1 -0.000317499 0.000315999 0.002555918 14 1 -0.000022772 -0.000117623 -0.000075312 ------------------------------------------------------------------- Cartesian Forces: Max 0.011333054 RMS 0.004019138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022336497 RMS 0.005215854 Search for a saddle point. Step number 3 out of a maximum of 64 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 --- -0.11469 0.00028 0.00044 0.01307 0.01844 Eigenvalues --- 0.01997 0.04365 0.04480 0.04576 0.04598 Eigenvalues --- 0.04710 0.08477 0.09290 0.09557 0.10853 Eigenvalues --- 0.11035 0.11616 0.11737 0.12671 0.13353 Eigenvalues --- 0.13854 0.15733 0.25276 0.25696 0.25979 Eigenvalues --- 0.26006 0.26157 0.26983 0.27576 0.27874 Eigenvalues --- 0.28184 0.34696 0.40342 0.41792 0.47243 Eigenvalues --- 0.76902 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 -0.57764 0.49239 0.35606 0.34470 0.20473 A1 D2 R2 D16 D15 1 0.16185 0.09270 0.09262 0.08931 0.08803 RFO step: Lambda0=7.338369585D-04 Lambda=-6.23024188D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09505828 RMS(Int)= 0.00445493 Iteration 2 RMS(Cart)= 0.00937789 RMS(Int)= 0.00043578 Iteration 3 RMS(Cart)= 0.00004712 RMS(Int)= 0.00043493 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90664 0.00055 0.00000 -0.00365 -0.00365 1.90298 R2 2.59050 0.01341 0.00000 0.03575 0.03575 2.62624 R3 2.70328 -0.00352 0.00000 -0.04518 -0.04518 2.65810 R4 2.06173 -0.00197 0.00000 -0.01510 -0.01510 2.04663 R5 2.81953 0.00226 0.00000 0.00250 0.00250 2.82203 R6 2.03096 0.00085 0.00000 0.01310 0.01310 2.04406 R7 2.79375 0.00214 0.00000 0.01245 0.01245 2.80620 R8 2.07680 0.00038 0.00000 -0.00008 -0.00008 2.07672 R9 2.07952 0.00005 0.00000 -0.00234 -0.00234 2.07718 R10 2.07595 0.00050 0.00000 -0.00153 -0.00153 2.07442 R11 2.07774 -0.00017 0.00000 -0.00124 -0.00124 2.07650 R12 2.08237 -0.00110 0.00000 -0.00451 -0.00451 2.07786 R13 2.07841 -0.00009 0.00000 -0.00199 -0.00199 2.07641 A1 2.11622 -0.00912 0.00000 0.03889 0.03894 2.15517 A2 2.09751 -0.00983 0.00000 0.03878 0.03883 2.13633 A3 1.67246 0.02234 0.00000 -0.04698 -0.04693 1.62553 A4 2.15470 -0.00862 0.00000 -0.02609 -0.02697 2.12773 A5 2.11727 0.01299 0.00000 -0.02370 -0.02482 2.09245 A6 2.00493 -0.00464 0.00000 0.04071 0.03937 2.04430 A7 2.10748 -0.00085 0.00000 0.03918 0.03915 2.14663 A8 2.06215 0.00498 0.00000 -0.00685 -0.00687 2.05528 A9 2.10820 -0.00395 0.00000 -0.03328 -0.03328 2.07493 A10 1.94312 0.00024 0.00000 -0.00003 -0.00003 1.94309 A11 1.94116 -0.00045 0.00000 -0.00319 -0.00319 1.93797 A12 1.95752 0.00071 0.00000 0.00257 0.00257 1.96009 A13 1.87282 -0.00021 0.00000 0.00265 0.00265 1.87547 A14 1.87559 -0.00011 0.00000 -0.00633 -0.00633 1.86927 A15 1.86940 -0.00022 0.00000 0.00441 0.00441 1.87381 A16 1.93519 -0.00028 0.00000 -0.00231 -0.00233 1.93286 A17 1.97576 0.00244 0.00000 -0.00884 -0.00886 1.96689 A18 1.93591 -0.00095 0.00000 0.00114 0.00114 1.93705 A19 1.86043 -0.00004 0.00000 -0.00199 -0.00204 1.85839 A20 1.87676 0.00006 0.00000 0.00481 0.00481 1.88157 A21 1.87515 -0.00132 0.00000 0.00800 0.00801 1.88316 D1 0.03562 0.00397 0.00000 0.11886 0.11984 0.15547 D2 -2.97954 0.00698 0.00000 0.20699 0.20599 -2.77355 D3 -2.24666 0.00331 0.00000 0.08300 0.08400 -2.16266 D4 1.02135 0.00632 0.00000 0.17113 0.17015 1.19150 D5 -1.29915 -0.00516 0.00000 -0.17173 -0.17185 -1.47100 D6 1.95256 -0.00682 0.00000 -0.15976 -0.15961 1.79295 D7 0.99587 -0.00430 0.00000 -0.13560 -0.13575 0.86012 D8 -2.03561 -0.00596 0.00000 -0.12363 -0.12351 -2.15911 D9 -2.15696 -0.00178 0.00000 -0.08482 -0.08546 -2.24242 D10 -0.06710 -0.00037 0.00000 -0.09508 -0.09568 -0.16278 D11 2.04227 -0.00105 0.00000 -0.09009 -0.09072 1.95155 D12 1.10085 0.00139 0.00000 0.00033 0.00094 1.10179 D13 -3.09248 0.00281 0.00000 -0.00992 -0.00928 -3.10176 D14 -0.98311 0.00212 0.00000 -0.00494 -0.00432 -0.98743 D15 2.00641 0.00115 0.00000 -0.03953 -0.03943 1.96698 D16 -2.18906 0.00074 0.00000 -0.03833 -0.03824 -2.22730 D17 -0.09597 0.00064 0.00000 -0.03317 -0.03307 -0.12904 D18 -1.02501 -0.00071 0.00000 -0.03232 -0.03242 -1.05743 D19 1.06270 -0.00112 0.00000 -0.03113 -0.03122 1.03148 D20 -3.12739 -0.00123 0.00000 -0.02596 -0.02606 3.12973 Item Value Threshold Converged? Maximum Force 0.022336 0.000450 NO RMS Force 0.005216 0.000300 NO Maximum Displacement 0.251301 0.001800 NO RMS Displacement 0.098510 0.001200 NO Predicted change in Energy=-3.435072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.481860 1.597576 0.029318 2 1 0 2.942256 0.770016 -0.165755 3 6 0 4.452678 1.663612 1.021564 4 1 0 4.787300 0.782244 1.554643 5 6 0 4.313685 2.199085 -0.932345 6 1 0 5.327857 1.873339 -1.120379 7 6 0 3.819046 3.428163 -1.603062 8 1 0 4.416899 4.305916 -1.320541 9 1 0 3.873562 3.330143 -2.696523 10 1 0 2.775594 3.651949 -1.345866 11 6 0 4.867890 2.989369 1.569354 12 1 0 5.961046 3.097240 1.540753 13 1 0 4.456163 3.832841 0.996588 14 1 0 4.546388 3.101650 2.614040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.007016 0.000000 3 C 1.389748 2.118871 0.000000 4 H 2.166923 2.522718 1.083030 0.000000 5 C 1.406607 2.123845 2.030717 2.901182 0.000000 6 H 2.192158 2.796377 2.323327 2.939121 1.081671 7 C 2.475764 3.146484 3.225491 4.231962 1.484979 8 H 3.167259 4.001337 3.531077 4.562910 2.144782 9 H 3.253526 3.718383 4.115443 5.039754 2.141337 10 H 2.571069 3.118650 3.517218 4.549189 2.155815 11 C 2.495972 3.412359 1.493354 2.208645 2.681453 12 H 3.267995 4.176270 2.144766 2.595588 3.104302 13 H 2.623221 3.608858 2.169376 3.118849 2.531846 14 H 3.174310 3.966991 2.147723 2.561250 3.666828 6 7 8 9 10 6 H 0.000000 7 C 2.219678 0.000000 8 H 2.605253 1.098953 0.000000 9 H 2.592582 1.099198 1.772195 0.000000 10 H 3.119030 1.097735 1.766974 1.770132 0.000000 11 C 2.948179 3.369990 3.207519 4.393463 3.649003 12 H 2.996746 3.818539 3.468759 4.729306 4.334440 13 H 3.013478 2.707002 2.365254 3.772426 2.888620 14 H 4.008158 4.291805 4.116789 5.357890 4.372574 11 12 13 14 11 C 0.000000 12 H 1.098837 0.000000 13 H 1.099557 1.761220 0.000000 14 H 1.098791 1.775732 1.777339 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.026435 1.041756 -0.382814 2 1 0 -0.099187 2.028670 -0.538704 3 6 0 1.191598 0.489691 0.135855 4 1 0 1.987463 1.105076 0.536923 5 6 0 -0.800496 0.304257 0.483686 6 1 0 -0.635127 0.249744 1.551250 7 6 0 -1.849621 -0.552931 -0.124366 8 1 0 -1.638987 -1.619077 0.038927 9 1 0 -2.835280 -0.340719 0.313445 10 1 0 -1.933587 -0.402845 -1.208546 11 6 0 1.496203 -0.954459 -0.091638 12 1 0 1.727960 -1.457548 0.857378 13 1 0 0.652186 -1.501102 -0.536432 14 1 0 2.363406 -1.073835 -0.755754 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5448203 3.8216852 3.0027087 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.1241443485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.005552 -0.002643 -0.014510 Ang= -1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.872986842175E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0047 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 7 0.008493398 -0.002784317 0.004695885 2 1 -0.003228463 0.001331080 0.001474526 3 6 -0.004463598 0.001049736 0.001012225 4 1 0.001198851 0.000023458 -0.000259004 5 6 -0.001823369 0.002347908 -0.007436158 6 1 -0.000158479 0.000425111 -0.001213046 7 6 0.000836939 -0.001099096 -0.003532180 8 1 0.000306538 0.000145474 -0.000207338 9 1 0.000235482 0.000030074 -0.000212556 10 1 -0.000817348 0.000187419 -0.000254204 11 6 0.000384306 -0.002356471 0.003265469 12 1 0.000123257 -0.000277531 0.000634550 13 1 -0.000976702 0.000887446 0.002032406 14 1 -0.000110810 0.000089711 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.008493398 RMS 0.002409506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018066740 RMS 0.003863275 Search for a saddle point. Step number 4 out of a maximum of 64 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 --- -0.11105 0.00034 0.00054 0.00990 0.01952 Eigenvalues --- 0.02014 0.04415 0.04505 0.04592 0.04639 Eigenvalues --- 0.04733 0.08570 0.09272 0.09621 0.10856 Eigenvalues --- 0.11050 0.11605 0.11730 0.12666 0.13318 Eigenvalues --- 0.13845 0.15741 0.25286 0.25697 0.25979 Eigenvalues --- 0.26007 0.26158 0.26988 0.27578 0.27877 Eigenvalues --- 0.28185 0.34818 0.40183 0.41746 0.47265 Eigenvalues --- 0.76307 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 -0.55620 0.46333 0.40886 0.33521 0.24616 A1 D7 D16 D15 D13 1 0.15717 0.10797 0.10077 0.10010 0.09354 RFO step: Lambda0=4.727863035D-04 Lambda=-3.79365759D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10028869 RMS(Int)= 0.00749995 Iteration 2 RMS(Cart)= 0.01391511 RMS(Int)= 0.00028300 Iteration 3 RMS(Cart)= 0.00013538 RMS(Int)= 0.00027203 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90298 0.00035 0.00000 -0.00356 -0.00356 1.89942 R2 2.62624 0.00206 0.00000 -0.02370 -0.02370 2.60254 R3 2.65810 0.00882 0.00000 0.01366 0.01366 2.67177 R4 2.04663 0.00022 0.00000 0.00080 0.00080 2.04743 R5 2.82203 0.00054 0.00000 -0.00268 -0.00268 2.81935 R6 2.04406 -0.00007 0.00000 0.00167 0.00167 2.04573 R7 2.80620 0.00110 0.00000 -0.00180 -0.00180 2.80440 R8 2.07672 0.00023 0.00000 0.00171 0.00171 2.07843 R9 2.07718 0.00022 0.00000 0.00019 0.00019 2.07737 R10 2.07442 0.00076 0.00000 0.00179 0.00179 2.07621 R11 2.07650 0.00008 0.00000 -0.00112 -0.00112 2.07538 R12 2.07786 -0.00001 0.00000 0.00055 0.00055 2.07841 R13 2.07641 0.00004 0.00000 0.00140 0.00140 2.07782 A1 2.15517 -0.00716 0.00000 0.02843 0.02775 2.18292 A2 2.13633 -0.00819 0.00000 0.02424 0.02347 2.15981 A3 1.62553 0.01807 0.00000 0.00143 0.00075 1.62628 A4 2.12773 -0.00346 0.00000 0.02497 0.02420 2.15193 A5 2.09245 0.00895 0.00000 -0.03015 -0.03076 2.06168 A6 2.04430 -0.00572 0.00000 -0.00625 -0.00676 2.03754 A7 2.14663 -0.00145 0.00000 0.00170 0.00170 2.14833 A8 2.05528 0.00501 0.00000 0.01798 0.01797 2.07325 A9 2.07493 -0.00334 0.00000 -0.01903 -0.01904 2.05589 A10 1.94309 0.00000 0.00000 -0.00474 -0.00474 1.93835 A11 1.93797 -0.00027 0.00000 -0.00067 -0.00069 1.93729 A12 1.96009 0.00052 0.00000 0.00543 0.00543 1.96552 A13 1.87547 -0.00019 0.00000 -0.00121 -0.00122 1.87426 A14 1.86927 0.00007 0.00000 -0.00263 -0.00262 1.86664 A15 1.87381 -0.00016 0.00000 0.00377 0.00376 1.87757 A16 1.93286 -0.00001 0.00000 0.00615 0.00614 1.93900 A17 1.96689 0.00220 0.00000 -0.00210 -0.00213 1.96476 A18 1.93705 -0.00084 0.00000 -0.00554 -0.00556 1.93149 A19 1.85839 0.00024 0.00000 0.01061 0.01059 1.86898 A20 1.88157 -0.00022 0.00000 -0.00204 -0.00203 1.87954 A21 1.88316 -0.00144 0.00000 -0.00678 -0.00682 1.87634 D1 0.15547 0.00359 0.00000 0.18597 0.18580 0.34127 D2 -2.77355 0.00555 0.00000 0.25104 0.25158 -2.52197 D3 -2.16266 0.00262 0.00000 0.13156 0.13102 -2.03164 D4 1.19150 0.00458 0.00000 0.19663 0.19680 1.38830 D5 -1.47100 -0.00156 0.00000 -0.07838 -0.07849 -1.54949 D6 1.79295 -0.00354 0.00000 -0.08335 -0.08350 1.70944 D7 0.86012 -0.00013 0.00000 -0.02178 -0.02162 0.83850 D8 -2.15911 -0.00211 0.00000 -0.02674 -0.02664 -2.18575 D9 -2.24242 -0.00135 0.00000 -0.14540 -0.14511 -2.38753 D10 -0.16278 0.00041 0.00000 -0.12905 -0.12875 -0.29153 D11 1.95155 -0.00051 0.00000 -0.14326 -0.14294 1.80861 D12 1.10179 0.00036 0.00000 -0.08731 -0.08763 1.01415 D13 -3.10176 0.00212 0.00000 -0.07096 -0.07127 3.11015 D14 -0.98743 0.00119 0.00000 -0.08517 -0.08546 -1.07289 D15 1.96698 0.00121 0.00000 -0.09655 -0.09657 1.87041 D16 -2.22730 0.00079 0.00000 -0.10168 -0.10170 -2.32900 D17 -0.12904 0.00076 0.00000 -0.09360 -0.09362 -0.22266 D18 -1.05743 -0.00079 0.00000 -0.10267 -0.10265 -1.16008 D19 1.03148 -0.00121 0.00000 -0.10779 -0.10778 0.92370 D20 3.12973 -0.00125 0.00000 -0.09972 -0.09970 3.03004 Item Value Threshold Converged? Maximum Force 0.018067 0.000450 NO RMS Force 0.003863 0.000300 NO Maximum Displacement 0.301622 0.001800 NO RMS Displacement 0.108538 0.001200 NO Predicted change in Energy=-2.243790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.493483 1.653404 0.077628 2 1 0 2.852774 0.888780 -0.045383 3 6 0 4.529048 1.679930 0.985154 4 1 0 4.946912 0.788253 1.437012 5 6 0 4.287425 2.188033 -0.962933 6 1 0 5.272790 1.812163 -1.207274 7 6 0 3.820072 3.410568 -1.662444 8 1 0 4.421129 4.285258 -1.373773 9 1 0 3.906346 3.297991 -2.752553 10 1 0 2.772656 3.652728 -1.435766 11 6 0 4.860876 2.980871 1.635786 12 1 0 5.947148 3.138012 1.674026 13 1 0 4.428456 3.841178 1.104227 14 1 0 4.483110 3.005975 2.668082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005132 0.000000 3 C 1.377207 2.120807 0.000000 4 H 2.169991 2.567686 1.083455 0.000000 5 C 1.413838 2.142003 2.027706 2.855528 0.000000 6 H 2.200480 2.838857 2.318917 2.854266 1.082555 7 C 2.494421 3.148010 3.241531 4.213422 1.484024 8 H 3.145433 3.969940 3.516236 4.517300 2.141266 9 H 3.299250 3.774000 4.120234 4.993397 2.140086 10 H 2.609071 3.094995 3.582973 4.602766 2.159496 11 C 2.461663 3.351962 1.491937 2.203290 2.776828 12 H 3.282227 4.194110 2.147453 2.564764 3.257405 13 H 2.591223 3.538508 2.166861 3.114465 2.650647 14 H 3.085330 3.808334 2.143071 2.578553 3.727143 6 7 8 9 10 6 H 0.000000 7 C 2.207367 0.000000 8 H 2.620925 1.099856 0.000000 9 H 2.542193 1.099298 1.772212 0.000000 10 H 3.112966 1.098683 1.766749 1.773420 0.000000 11 C 3.101377 3.485144 3.309418 4.502134 3.774451 12 H 3.242610 3.966203 3.596384 4.876993 4.473604 13 H 3.189489 2.865314 2.517488 3.929683 3.037886 14 H 4.131243 4.399633 4.239929 5.459049 4.492829 11 12 13 14 11 C 0.000000 12 H 1.098245 0.000000 13 H 1.099850 1.767918 0.000000 14 H 1.099533 1.774539 1.773751 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.042201 0.981297 -0.428241 2 1 0 -0.076280 1.930865 -0.735770 3 6 0 1.161399 0.488408 0.205129 4 1 0 1.888396 1.118169 0.703878 5 6 0 -0.843999 0.326142 0.457400 6 1 0 -0.734546 0.357901 1.533939 7 6 0 -1.888336 -0.565089 -0.105977 8 1 0 -1.648182 -1.622165 0.080030 9 1 0 -2.866808 -0.364781 0.353289 10 1 0 -2.001792 -0.448782 -1.192580 11 6 0 1.579467 -0.912121 -0.094226 12 1 0 1.866084 -1.443728 0.823046 13 1 0 0.780461 -1.498414 -0.571217 14 1 0 2.446080 -0.922182 -0.770875 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8522644 3.6293588 2.9462539 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.7583708165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.010162 0.004643 -0.008610 Ang= 1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.858895282690E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0046 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 7 -0.005405201 -0.002866904 -0.012847502 2 1 -0.000653743 -0.000529504 -0.000742539 3 6 0.006048208 0.004323792 0.007476289 4 1 -0.000261154 -0.000646668 -0.000020081 5 6 -0.002266924 0.000473356 0.005128870 6 1 -0.000603971 -0.001312211 -0.000725594 7 6 -0.000266913 -0.000310681 -0.001012923 8 1 0.000086842 0.000236997 -0.000133013 9 1 -0.000000361 -0.000031149 0.000022371 10 1 -0.000226735 -0.000248741 -0.000207127 11 6 0.003902630 0.000466770 0.001526453 12 1 -0.000005536 0.000077231 0.000271724 13 1 -0.000255007 0.000375191 0.001364935 14 1 -0.000092137 -0.000007478 -0.000101863 ------------------------------------------------------------------- Cartesian Forces: Max 0.012847502 RMS 0.002972376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014039757 RMS 0.002574994 Search for a saddle point. Step number 5 out of a maximum of 64 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 --- -0.11104 -0.00075 0.00052 0.01260 0.01969 Eigenvalues --- 0.02077 0.04424 0.04511 0.04592 0.04647 Eigenvalues --- 0.04728 0.08571 0.09272 0.09622 0.10861 Eigenvalues --- 0.11065 0.11629 0.11740 0.12677 0.13452 Eigenvalues --- 0.13922 0.15735 0.25319 0.25697 0.25979 Eigenvalues --- 0.26007 0.26158 0.27000 0.27581 0.27883 Eigenvalues --- 0.28185 0.35141 0.40161 0.41737 0.47336 Eigenvalues --- 0.76360 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 0.54496 -0.47169 -0.40763 -0.34110 -0.24256 A1 D7 D16 D15 R2 1 -0.17188 -0.10389 -0.09504 -0.09449 -0.09270 RFO step: Lambda0=2.698528207D-05 Lambda=-2.53363343D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16760952 RMS(Int)= 0.04761902 Iteration 2 RMS(Cart)= 0.05650548 RMS(Int)= 0.00239671 Iteration 3 RMS(Cart)= 0.00253099 RMS(Int)= 0.00062163 Iteration 4 RMS(Cart)= 0.00000485 RMS(Int)= 0.00062162 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89942 0.00091 0.00000 0.00199 0.00199 1.90141 R2 2.60254 0.01404 0.00000 0.06914 0.06914 2.67168 R3 2.67177 -0.00455 0.00000 -0.03802 -0.03802 2.63374 R4 2.04743 0.00042 0.00000 0.00808 0.00808 2.05551 R5 2.81935 0.00292 0.00000 -0.00943 -0.00943 2.80993 R6 2.04573 0.00007 0.00000 0.00349 0.00349 2.04923 R7 2.80440 0.00046 0.00000 0.00629 0.00629 2.81069 R8 2.07843 0.00020 0.00000 0.00174 0.00174 2.08017 R9 2.07737 -0.00002 0.00000 -0.00184 -0.00184 2.07553 R10 2.07621 0.00012 0.00000 -0.00214 -0.00214 2.07407 R11 2.07538 0.00002 0.00000 0.00151 0.00151 2.07690 R12 2.07841 -0.00027 0.00000 -0.01789 -0.01789 2.06053 R13 2.07782 -0.00006 0.00000 0.00557 0.00557 2.08339 A1 2.18292 -0.00049 0.00000 -0.00734 -0.00747 2.17545 A2 2.15981 -0.00153 0.00000 0.03295 0.03298 2.19279 A3 1.62628 0.00191 0.00000 -0.00793 -0.00799 1.61829 A4 2.15193 -0.00463 0.00000 -0.06827 -0.06908 2.08285 A5 2.06168 0.00865 0.00000 0.09606 0.09547 2.15715 A6 2.03754 -0.00382 0.00000 -0.01345 -0.01386 2.02368 A7 2.14833 -0.00104 0.00000 0.01652 0.01434 2.16267 A8 2.07325 0.00110 0.00000 -0.01083 -0.01301 2.06024 A9 2.05589 0.00007 0.00000 0.00654 0.00436 2.06025 A10 1.93835 0.00036 0.00000 0.00896 0.00897 1.94732 A11 1.93729 -0.00016 0.00000 -0.00036 -0.00036 1.93693 A12 1.96552 -0.00016 0.00000 -0.00709 -0.00708 1.95843 A13 1.87426 -0.00010 0.00000 -0.00843 -0.00843 1.86583 A14 1.86664 0.00012 0.00000 0.00437 0.00438 1.87102 A15 1.87757 -0.00007 0.00000 0.00238 0.00238 1.87994 A16 1.93900 0.00020 0.00000 -0.01003 -0.01019 1.92881 A17 1.96476 0.00159 0.00000 0.04451 0.04450 2.00926 A18 1.93149 -0.00064 0.00000 -0.01419 -0.01420 1.91729 A19 1.86898 -0.00025 0.00000 -0.00152 -0.00167 1.86731 A20 1.87954 -0.00012 0.00000 -0.00085 -0.00102 1.87853 A21 1.87634 -0.00087 0.00000 -0.01948 -0.01935 1.85699 D1 0.34127 0.00027 0.00000 0.06863 0.06776 0.40902 D2 -2.52197 -0.00012 0.00000 0.00832 0.00908 -2.51290 D3 -2.03164 0.00087 0.00000 0.03479 0.03402 -1.99762 D4 1.38830 0.00049 0.00000 -0.02552 -0.02465 1.36365 D5 -1.54949 0.00033 0.00000 0.02970 0.02987 -1.51962 D6 1.70944 -0.00106 0.00000 -0.09564 -0.09596 1.61348 D7 0.83850 0.00038 0.00000 0.03705 0.03737 0.87587 D8 -2.18575 -0.00100 0.00000 -0.08830 -0.08847 -2.27421 D9 -2.38753 -0.00022 0.00000 -0.23566 -0.23505 -2.62258 D10 -0.29153 0.00070 0.00000 -0.21411 -0.21340 -0.50494 D11 1.80861 0.00022 0.00000 -0.21871 -0.21823 1.59038 D12 1.01415 -0.00028 0.00000 -0.28169 -0.28228 0.73187 D13 3.11015 0.00064 0.00000 -0.26014 -0.26064 2.84952 D14 -1.07289 0.00016 0.00000 -0.26475 -0.26546 -1.33835 D15 1.87041 0.00064 0.00000 -0.24679 -0.24697 1.62343 D16 -2.32900 0.00064 0.00000 -0.25174 -0.25192 -2.58092 D17 -0.22266 0.00034 0.00000 -0.25384 -0.25401 -0.47667 D18 -1.16008 -0.00060 0.00000 -0.36624 -0.36606 -1.52615 D19 0.92370 -0.00059 0.00000 -0.37118 -0.37101 0.55269 D20 3.03004 -0.00090 0.00000 -0.37329 -0.37310 2.65694 Item Value Threshold Converged? Maximum Force 0.014040 0.000450 NO RMS Force 0.002575 0.000300 NO Maximum Displacement 0.725505 0.001800 NO RMS Displacement 0.213948 0.001200 NO Predicted change in Energy=-2.530184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.471523 1.700412 0.063793 2 1 0 2.822126 0.938495 -0.037061 3 6 0 4.529857 1.735750 1.000541 4 1 0 4.925157 0.801700 1.393537 5 6 0 4.264445 2.231436 -0.951951 6 1 0 5.243403 1.848394 -1.218131 7 6 0 3.731687 3.385848 -1.723782 8 1 0 4.057867 4.345279 -1.293886 9 1 0 4.089061 3.363183 -2.762092 10 1 0 2.634475 3.397518 -1.748456 11 6 0 4.971480 2.973230 1.696696 12 1 0 6.043606 2.920626 1.932667 13 1 0 4.812377 3.898350 1.141918 14 1 0 4.425161 3.082922 2.647995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.006184 0.000000 3 C 1.413795 2.151413 0.000000 4 H 2.165399 2.547168 1.087730 0.000000 5 C 1.393718 2.142196 2.031839 2.825243 0.000000 6 H 2.191983 2.843488 2.333312 2.831548 1.084404 7 C 2.470588 3.108354 3.283570 4.221359 1.487354 8 H 3.030249 3.835732 3.506681 4.531157 2.151261 9 H 3.336434 3.861351 4.123136 4.952728 2.142014 10 H 2.620127 3.001812 3.729736 4.675213 2.156611 11 C 2.556620 3.430128 1.486950 2.193078 2.839980 12 H 3.405469 4.264575 2.136405 2.455898 3.458528 13 H 2.791267 3.756571 2.185553 3.108902 2.731871 14 H 3.082021 3.791808 2.130713 2.650968 3.702764 6 7 8 9 10 6 H 0.000000 7 C 2.214663 0.000000 8 H 2.765080 1.100778 0.000000 9 H 2.451715 1.098325 1.766667 0.000000 10 H 3.080184 1.097551 1.769443 1.773262 0.000000 11 C 3.136147 3.661558 3.414789 4.561964 4.184577 12 H 3.423089 4.350979 4.047646 5.104593 5.039867 13 H 3.155620 3.105284 2.588856 4.006356 3.653539 14 H 4.140110 4.436790 4.155343 5.427757 4.757552 11 12 13 14 11 C 0.000000 12 H 1.099046 0.000000 13 H 1.090385 1.759873 0.000000 14 H 1.102482 1.776907 1.755883 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 -0.045667 0.980821 -0.400542 2 1 0 -0.203193 1.936836 -0.671884 3 6 0 1.149470 0.496316 0.178871 4 1 0 1.806490 1.187507 0.702068 5 6 0 -0.845312 0.241161 0.468894 6 1 0 -0.723035 0.235497 1.546367 7 6 0 -1.938227 -0.581415 -0.115168 8 1 0 -1.608593 -1.613650 -0.308926 9 1 0 -2.793746 -0.642826 0.570860 10 1 0 -2.301876 -0.172793 -1.066696 11 6 0 1.713418 -0.850386 -0.102868 12 1 0 2.274055 -1.222622 0.766057 13 1 0 0.979759 -1.614951 -0.360011 14 1 0 2.413719 -0.792795 -0.952413 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1929974 3.4008582 2.8176385 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.0295018994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999538 -0.019111 -0.009665 -0.021545 Ang= -3.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.867468828897E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 1.0047 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 7 0.014146164 0.001390359 0.020044212 2 1 0.000390228 0.000928403 0.000322390 3 6 -0.011103450 -0.005019658 -0.015412216 4 1 -0.000900034 0.001114173 0.000960417 5 6 0.000612161 0.002425292 -0.004445679 6 1 -0.000538782 0.000477626 0.000625754 7 6 0.002762406 0.000030861 -0.001476654 8 1 -0.000329393 -0.000672454 0.000762830 9 1 -0.000190895 0.000117452 -0.000311371 10 1 -0.000626511 0.000405679 0.000341788 11 6 -0.002659338 -0.002703264 0.001882556 12 1 -0.000079797 -0.000004937 -0.000212819 13 1 -0.001840198 0.001401182 -0.003404076 14 1 0.000357438 0.000109285 0.000322868 ------------------------------------------------------------------- Cartesian Forces: Max 0.020044212 RMS 0.005042186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022784132 RMS 0.003686633 Search for a saddle point. Step number 6 out of a maximum of 64 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 --- -0.11076 -0.00101 0.00169 0.01260 0.01977 Eigenvalues --- 0.02128 0.04421 0.04514 0.04592 0.04667 Eigenvalues --- 0.04727 0.08691 0.09445 0.09652 0.10876 Eigenvalues --- 0.11073 0.11633 0.11748 0.12686 0.13583 Eigenvalues --- 0.13965 0.15747 0.25346 0.25703 0.25979 Eigenvalues --- 0.26007 0.26159 0.27025 0.27585 0.27887 Eigenvalues --- 0.28185 0.35523 0.40174 0.41764 0.47397 Eigenvalues --- 0.76636 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 -0.54043 0.46670 0.41360 0.33816 0.24749 A1 D7 D16 D15 D13 1 0.18301 0.09986 0.09984 0.09923 0.09453 RFO step: Lambda0=5.770186572D-05 Lambda=-3.13177973D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10192012 RMS(Int)= 0.03344269 Iteration 2 RMS(Cart)= 0.04254231 RMS(Int)= 0.00172520 Iteration 3 RMS(Cart)= 0.00176400 RMS(Int)= 0.00031700 Iteration 4 RMS(Cart)= 0.00000246 RMS(Int)= 0.00031700 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90141 -0.00099 0.00000 -0.00059 -0.00059 1.90082 R2 2.67168 -0.02278 0.00000 -0.07144 -0.07144 2.60024 R3 2.63374 0.00530 0.00000 0.02646 0.02646 2.66020 R4 2.05551 -0.00094 0.00000 -0.00212 -0.00212 2.05339 R5 2.80993 -0.00291 0.00000 0.00734 0.00734 2.81726 R6 2.04923 -0.00081 0.00000 -0.00219 -0.00219 2.04703 R7 2.81069 -0.00032 0.00000 -0.00716 -0.00716 2.80353 R8 2.08017 -0.00039 0.00000 0.00247 0.00247 2.08264 R9 2.07553 0.00023 0.00000 -0.00167 -0.00167 2.07386 R10 2.07407 0.00062 0.00000 0.00274 0.00274 2.07681 R11 2.07690 -0.00012 0.00000 -0.00478 -0.00478 2.07211 R12 2.06053 0.00319 0.00000 0.01978 0.01978 2.08031 R13 2.08339 0.00011 0.00000 -0.00194 -0.00194 2.08145 A1 2.17545 0.00039 0.00000 0.02312 0.02329 2.19874 A2 2.19279 0.00019 0.00000 -0.02431 -0.02451 2.16827 A3 1.61829 -0.00020 0.00000 0.01320 0.01318 1.63147 A4 2.08285 0.00515 0.00000 0.04957 0.04867 2.13152 A5 2.15715 -0.00913 0.00000 -0.05331 -0.05393 2.10322 A6 2.02368 0.00367 0.00000 -0.00782 -0.00826 2.01542 A7 2.16267 -0.00153 0.00000 -0.03664 -0.03664 2.12603 A8 2.06024 0.00273 0.00000 0.04512 0.04512 2.10536 A9 2.06025 -0.00120 0.00000 -0.00847 -0.00847 2.05178 A10 1.94732 -0.00126 0.00000 -0.01067 -0.01069 1.93663 A11 1.93693 0.00077 0.00000 0.01106 0.01104 1.94797 A12 1.95843 0.00018 0.00000 -0.00059 -0.00065 1.95778 A13 1.86583 0.00053 0.00000 0.00142 0.00145 1.86727 A14 1.87102 -0.00011 0.00000 -0.00843 -0.00850 1.86252 A15 1.87994 -0.00008 0.00000 0.00726 0.00720 1.88715 A16 1.92881 0.00057 0.00000 0.01603 0.01607 1.94488 A17 2.00926 -0.00394 0.00000 -0.04194 -0.04194 1.96732 A18 1.91729 0.00123 0.00000 0.00832 0.00814 1.92543 A19 1.86731 0.00143 0.00000 0.02523 0.02542 1.89273 A20 1.87853 -0.00017 0.00000 -0.00265 -0.00278 1.87575 A21 1.85699 0.00108 0.00000 -0.00353 -0.00375 1.85324 D1 0.40902 -0.00029 0.00000 0.00604 0.00552 0.41454 D2 -2.51290 0.00087 0.00000 0.07072 0.07154 -2.44135 D3 -1.99762 -0.00068 0.00000 0.00829 0.00746 -1.99016 D4 1.36365 0.00049 0.00000 0.07296 0.07349 1.43713 D5 -1.51962 -0.00023 0.00000 0.00329 0.00345 -1.51616 D6 1.61348 0.00044 0.00000 0.00566 0.00579 1.61927 D7 0.87587 0.00028 0.00000 0.03187 0.03173 0.90760 D8 -2.27421 0.00096 0.00000 0.03423 0.03407 -2.24015 D9 -2.62258 0.00033 0.00000 0.06408 0.06474 -2.55784 D10 -0.50494 -0.00020 0.00000 0.07950 0.07988 -0.42506 D11 1.59038 -0.00059 0.00000 0.05228 0.05285 1.64324 D12 0.73187 0.00122 0.00000 0.11984 0.11943 0.85131 D13 2.84952 0.00069 0.00000 0.13527 0.13457 2.98409 D14 -1.33835 0.00031 0.00000 0.10805 0.10755 -1.23080 D15 1.62343 -0.00074 0.00000 -0.30599 -0.30596 1.31747 D16 -2.58092 -0.00039 0.00000 -0.30387 -0.30391 -2.88483 D17 -0.47667 0.00017 0.00000 -0.28723 -0.28725 -0.76392 D18 -1.52615 -0.00011 0.00000 -0.30393 -0.30388 -1.83002 D19 0.55269 0.00024 0.00000 -0.30180 -0.30183 0.25087 D20 2.65694 0.00080 0.00000 -0.28517 -0.28516 2.37177 Item Value Threshold Converged? Maximum Force 0.022784 0.000450 NO RMS Force 0.003687 0.000300 NO Maximum Displacement 0.393708 0.001800 NO RMS Displacement 0.128824 0.001200 NO Predicted change in Energy=-2.361772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.470346 1.721555 0.132883 2 1 0 2.771704 1.001306 0.062763 3 6 0 4.550716 1.719573 0.985023 4 1 0 4.964747 0.800645 1.391053 5 6 0 4.220846 2.205484 -0.955341 6 1 0 5.143311 1.731761 -1.268488 7 6 0 3.762668 3.389833 -1.722386 8 1 0 3.942687 4.319009 -1.157747 9 1 0 4.297402 3.485414 -2.675957 10 1 0 2.685351 3.353848 -1.936634 11 6 0 4.974408 2.972593 1.672777 12 1 0 6.062089 3.007789 1.807154 13 1 0 4.660407 3.880075 1.134489 14 1 0 4.515543 3.034257 2.672200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005871 0.000000 3 C 1.375988 2.128697 0.000000 4 H 2.159699 2.571781 1.086606 0.000000 5 C 1.407718 2.141633 2.027298 2.834172 0.000000 6 H 2.182374 2.816081 2.330156 2.823477 1.083243 7 C 2.512097 3.142265 3.277323 4.224026 1.483566 8 H 2.938639 3.723976 3.423189 4.463169 2.141338 9 H 3.418305 3.999892 4.072485 4.918731 2.145833 10 H 2.750182 3.088608 3.832299 4.773677 2.153931 11 C 2.489693 3.366009 1.490832 2.190165 2.839598 12 H 3.342859 4.230308 2.149337 2.499757 3.415443 13 H 2.660577 3.605982 2.168442 3.105051 2.713828 14 H 3.043641 3.739388 2.139205 2.613838 3.732663 6 7 8 9 10 6 H 0.000000 7 C 2.204859 0.000000 8 H 2.854402 1.102085 0.000000 9 H 2.402463 1.097440 1.767956 0.000000 10 H 3.019793 1.099003 1.766096 1.778375 0.000000 11 C 3.196753 3.628985 3.299871 4.430893 4.291035 12 H 3.454268 4.229769 3.873215 4.841542 5.053519 13 H 3.259255 3.034470 2.441747 3.847990 3.689113 14 H 4.197572 4.472767 4.080103 5.371584 4.969214 11 12 13 14 11 C 0.000000 12 H 1.096516 0.000000 13 H 1.100852 1.782716 0.000000 14 H 1.101457 1.772234 1.760952 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.023299 0.959697 -0.427216 2 1 0 -0.114659 1.898361 -0.761361 3 6 0 1.144799 0.486741 0.214573 4 1 0 1.824354 1.143939 0.750307 5 6 0 -0.860270 0.290011 0.440249 6 1 0 -0.784867 0.384593 1.516718 7 6 0 -1.941150 -0.571277 -0.099056 8 1 0 -1.537056 -1.530220 -0.461998 9 1 0 -2.689564 -0.808406 0.667770 10 1 0 -2.458462 -0.104367 -0.948875 11 6 0 1.675308 -0.872456 -0.091573 12 1 0 2.121261 -1.337710 0.795563 13 1 0 0.904452 -1.549947 -0.489897 14 1 0 2.459323 -0.812236 -0.862871 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1825660 3.4373175 2.8480056 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.2748229765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.002973 0.003256 0.008295 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.859637465934E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0046 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 7 -0.011744676 0.001609806 -0.012032916 2 1 -0.000066742 -0.000151046 0.000081209 3 6 0.010822297 0.000357712 0.007340826 4 1 -0.000647717 -0.000778678 0.000426647 5 6 0.001317103 -0.002908744 0.002491266 6 1 0.000967844 0.000508159 0.000207713 7 6 -0.000468152 0.000768435 0.002623706 8 1 -0.000300235 -0.000138395 -0.000027555 9 1 -0.000355995 -0.000446572 -0.000081732 10 1 -0.000057818 -0.000205599 0.000124644 11 6 -0.001294072 0.001950104 -0.000694119 12 1 0.000105531 0.000495042 -0.000989032 13 1 0.001446476 -0.000455198 0.000473294 14 1 0.000276156 -0.000605026 0.000056051 ------------------------------------------------------------------- Cartesian Forces: Max 0.012032916 RMS 0.003428521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012502415 RMS 0.002197761 Search for a saddle point. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11079 -0.00179 0.00171 0.01262 0.01973 Eigenvalues --- 0.02143 0.04422 0.04519 0.04593 0.04676 Eigenvalues --- 0.04747 0.08783 0.09441 0.09661 0.10878 Eigenvalues --- 0.11085 0.11637 0.11758 0.12691 0.13686 Eigenvalues --- 0.14000 0.15745 0.25405 0.25707 0.25979 Eigenvalues --- 0.26008 0.26159 0.27052 0.27584 0.27889 Eigenvalues --- 0.28188 0.35994 0.40232 0.41770 0.47460 Eigenvalues --- 0.76622 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 0.53765 -0.47428 -0.40857 -0.34142 -0.24456 A1 D7 D13 R2 D16 1 -0.17949 -0.10306 -0.09747 -0.09163 -0.09054 RFO step: Lambda0=4.516592558D-05 Lambda=-2.45878013D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13425623 RMS(Int)= 0.02120555 Iteration 2 RMS(Cart)= 0.02712572 RMS(Int)= 0.00058113 Iteration 3 RMS(Cart)= 0.00061555 RMS(Int)= 0.00008468 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00008468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90082 0.00015 0.00000 -0.00318 -0.00318 1.89764 R2 2.60024 0.01250 0.00000 0.06376 0.06376 2.66400 R3 2.66020 -0.00437 0.00000 -0.02175 -0.02175 2.63846 R4 2.05339 0.00057 0.00000 -0.00435 -0.00435 2.04904 R5 2.81726 0.00078 0.00000 -0.00372 -0.00372 2.81355 R6 2.04703 0.00054 0.00000 0.00104 0.00104 2.04807 R7 2.80353 -0.00102 0.00000 0.00431 0.00431 2.80784 R8 2.08264 -0.00018 0.00000 -0.00179 -0.00179 2.08085 R9 2.07386 -0.00014 0.00000 -0.00201 -0.00201 2.07185 R10 2.07681 0.00004 0.00000 0.00038 0.00038 2.07720 R11 2.07211 0.00000 0.00000 0.00331 0.00331 2.07543 R12 2.08031 -0.00102 0.00000 -0.00552 -0.00552 2.07479 R13 2.08145 -0.00010 0.00000 -0.00306 -0.00306 2.07839 A1 2.19874 0.00164 0.00000 -0.01455 -0.01439 2.18435 A2 2.16827 0.00275 0.00000 0.02981 0.02972 2.19800 A3 1.63147 -0.00448 0.00000 -0.01793 -0.01790 1.61358 A4 2.13152 -0.00065 0.00000 -0.02563 -0.02574 2.10578 A5 2.10322 0.00006 0.00000 0.00065 0.00060 2.10382 A6 2.01542 0.00073 0.00000 0.02947 0.02946 2.04488 A7 2.12603 0.00284 0.00000 0.03654 0.03651 2.16253 A8 2.10536 -0.00509 0.00000 -0.04933 -0.04936 2.05600 A9 2.05178 0.00226 0.00000 0.01287 0.01284 2.06462 A10 1.93663 0.00031 0.00000 0.01127 0.01127 1.94789 A11 1.94797 -0.00014 0.00000 0.00016 0.00013 1.94810 A12 1.95778 -0.00049 0.00000 -0.00887 -0.00886 1.94892 A13 1.86727 0.00033 0.00000 0.00125 0.00121 1.86849 A14 1.86252 -0.00001 0.00000 -0.00369 -0.00367 1.85885 A15 1.88715 0.00004 0.00000 -0.00005 -0.00007 1.88708 A16 1.94488 -0.00041 0.00000 -0.00193 -0.00198 1.94290 A17 1.96732 0.00106 0.00000 -0.00500 -0.00506 1.96225 A18 1.92543 -0.00040 0.00000 0.00090 0.00089 1.92632 A19 1.89273 -0.00105 0.00000 -0.01778 -0.01787 1.87486 A20 1.87575 0.00041 0.00000 0.00342 0.00342 1.87917 A21 1.85324 0.00040 0.00000 0.02159 0.02158 1.87481 D1 0.41454 -0.00046 0.00000 -0.02737 -0.02744 0.38710 D2 -2.44135 -0.00117 0.00000 -0.05109 -0.05083 -2.49218 D3 -1.99016 -0.00095 0.00000 -0.03924 -0.03950 -2.02966 D4 1.43713 -0.00167 0.00000 -0.06296 -0.06288 1.37425 D5 -1.51616 -0.00019 0.00000 -0.01326 -0.01323 -1.52939 D6 1.61927 0.00043 0.00000 0.00158 0.00176 1.62103 D7 0.90760 -0.00030 0.00000 -0.02878 -0.02896 0.87865 D8 -2.24015 0.00031 0.00000 -0.01393 -0.01397 -2.25411 D9 -2.55784 0.00074 0.00000 0.26348 0.26356 -2.29428 D10 -0.42506 -0.00017 0.00000 0.23520 0.23535 -0.18970 D11 1.64324 0.00075 0.00000 0.25985 0.25997 1.90321 D12 0.85131 0.00027 0.00000 0.24961 0.24945 1.10076 D13 2.98409 -0.00063 0.00000 0.22133 0.22124 -3.07786 D14 -1.23080 0.00029 0.00000 0.24597 0.24586 -0.98494 D15 1.31747 -0.00043 0.00000 -0.22161 -0.22158 1.09589 D16 -2.88483 0.00010 0.00000 -0.21240 -0.21234 -3.09717 D17 -0.76392 -0.00030 0.00000 -0.21869 -0.21862 -0.98254 D18 -1.83002 0.00017 0.00000 -0.20728 -0.20735 -2.03738 D19 0.25087 0.00070 0.00000 -0.19807 -0.19811 0.05275 D20 2.37177 0.00030 0.00000 -0.20436 -0.20439 2.16738 Item Value Threshold Converged? Maximum Force 0.012502 0.000450 NO RMS Force 0.002198 0.000300 NO Maximum Displacement 0.468724 0.001800 NO RMS Displacement 0.151587 0.001200 NO Predicted change in Energy=-1.914611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.425254 1.743581 0.112309 2 1 0 2.710041 1.041595 0.048402 3 6 0 4.507996 1.719401 1.014762 4 1 0 4.840534 0.785632 1.454319 5 6 0 4.231692 2.189597 -0.936562 6 1 0 5.169197 1.724484 -1.218272 7 6 0 3.778015 3.379710 -1.701771 8 1 0 3.723181 4.275367 -1.063576 9 1 0 4.461108 3.613985 -2.526719 10 1 0 2.772681 3.233275 -2.121435 11 6 0 5.000872 2.978039 1.638962 12 1 0 6.092987 3.062316 1.559116 13 1 0 4.567258 3.873567 1.174781 14 1 0 4.741409 3.002594 2.707474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004190 0.000000 3 C 1.409730 2.150795 0.000000 4 H 2.172942 2.565369 1.084305 0.000000 5 C 1.396210 2.145574 2.026103 2.838682 0.000000 6 H 2.193661 2.849254 2.328874 2.851702 1.083792 7 C 2.468248 3.109737 3.266352 4.221267 1.485846 8 H 2.807384 3.566543 3.386501 4.445956 2.150616 9 H 3.396450 4.039143 4.016682 4.898184 2.147117 10 H 2.763087 3.084733 3.890869 4.801353 2.149860 11 C 2.517366 3.395232 1.488865 2.206003 2.801179 12 H 3.308944 4.220177 2.147542 2.600559 3.233336 13 H 2.640050 3.569041 2.160914 3.112582 2.721420 14 H 3.170531 3.878484 2.136899 2.548557 3.768259 6 7 8 9 10 6 H 0.000000 7 C 2.215611 0.000000 8 H 2.936306 1.101136 0.000000 9 H 2.404918 1.096376 1.767130 0.000000 10 H 2.972446 1.099207 1.763085 1.777633 0.000000 11 C 3.124664 3.580115 3.258722 4.248373 4.378421 12 H 3.218239 4.011636 3.737109 4.434119 4.959850 13 H 3.272245 3.023467 2.425727 3.712109 3.807298 14 H 4.150669 4.528995 4.108231 5.277229 5.219911 11 12 13 14 11 C 0.000000 12 H 1.098269 0.000000 13 H 1.097933 1.770223 0.000000 14 H 1.099837 1.774558 1.771460 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 -0.018534 0.979077 -0.412046 2 1 0 -0.164132 1.923371 -0.721090 3 6 0 1.158665 0.495993 0.194726 4 1 0 1.846170 1.175376 0.686145 5 6 0 -0.835842 0.270624 0.470849 6 1 0 -0.725480 0.295162 1.548728 7 6 0 -1.912560 -0.574101 -0.107821 8 1 0 -1.502027 -1.382705 -0.732418 9 1 0 -2.518566 -1.047491 0.673651 10 1 0 -2.583309 0.009715 -0.753971 11 6 0 1.654802 -0.875970 -0.102402 12 1 0 1.897362 -1.421254 0.819565 13 1 0 0.920688 -1.476182 -0.655827 14 1 0 2.568645 -0.828810 -0.712573 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0505654 3.5065002 2.8835728 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.3931814946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.017940 -0.002947 -0.002288 Ang= -2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.858081886741E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0046 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 7 0.010758486 -0.002346512 0.014961140 2 1 0.000202496 -0.000011634 -0.000311397 3 6 -0.011989190 -0.000128051 -0.010994692 4 1 0.000326718 0.000761329 -0.000058261 5 6 0.001388599 0.001477772 -0.002228581 6 1 -0.000721231 -0.000159478 0.000231775 7 6 0.001542688 0.001314115 -0.001187032 8 1 0.000032527 -0.000389368 0.000214086 9 1 -0.000225678 0.000040225 -0.000639138 10 1 -0.000157982 -0.000185643 -0.000056819 11 6 -0.001239453 -0.001458606 -0.000399958 12 1 -0.000085425 -0.000235983 -0.000138053 13 1 0.000035891 0.000958778 0.000452636 14 1 0.000131554 0.000363056 0.000154293 ------------------------------------------------------------------- Cartesian Forces: Max 0.014961140 RMS 0.003878129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016882338 RMS 0.002469280 Search for a saddle point. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11073 -0.00056 0.00160 0.01262 0.01974 Eigenvalues --- 0.02141 0.04422 0.04519 0.04593 0.04679 Eigenvalues --- 0.04751 0.08894 0.09424 0.09702 0.10881 Eigenvalues --- 0.11094 0.11639 0.11758 0.12692 0.13685 Eigenvalues --- 0.14012 0.15756 0.25445 0.25710 0.25979 Eigenvalues --- 0.26009 0.26160 0.27072 0.27587 0.27894 Eigenvalues --- 0.28194 0.36491 0.40296 0.41796 0.47526 Eigenvalues --- 0.76691 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 -0.53773 0.46906 0.41315 0.33836 0.24793 A1 D7 D13 R2 D16 1 0.18536 0.09972 0.09814 0.09269 0.09008 RFO step: Lambda0=4.886783408D-10 Lambda=-1.19501009D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11655602 RMS(Int)= 0.02039229 Iteration 2 RMS(Cart)= 0.02527863 RMS(Int)= 0.00057801 Iteration 3 RMS(Cart)= 0.00060523 RMS(Int)= 0.00004365 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00004365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89764 -0.00012 0.00000 0.00029 0.00029 1.89794 R2 2.66400 -0.01688 0.00000 -0.06692 -0.06692 2.59708 R3 2.63846 0.00450 0.00000 0.02500 0.02500 2.66345 R4 2.04904 -0.00058 0.00000 0.00381 0.00381 2.05284 R5 2.81355 -0.00067 0.00000 0.00571 0.00571 2.81925 R6 2.04807 -0.00062 0.00000 -0.00530 -0.00530 2.04277 R7 2.80784 0.00112 0.00000 0.00058 0.00058 2.80842 R8 2.08085 -0.00019 0.00000 -0.00207 -0.00207 2.07878 R9 2.07185 0.00035 0.00000 -0.00068 -0.00068 2.07116 R10 2.07720 0.00019 0.00000 0.00154 0.00154 2.07874 R11 2.07543 -0.00009 0.00000 0.00208 0.00208 2.07751 R12 2.07479 0.00058 0.00000 0.00237 0.00237 2.07716 R13 2.07839 0.00013 0.00000 -0.00233 -0.00233 2.07606 A1 2.18435 0.00053 0.00000 0.01987 0.01992 2.20427 A2 2.19800 -0.00052 0.00000 -0.01382 -0.01387 2.18413 A3 1.61358 -0.00043 0.00000 0.00071 0.00071 1.61429 A4 2.10578 0.00077 0.00000 0.02445 0.02442 2.13021 A5 2.10382 -0.00030 0.00000 -0.00267 -0.00267 2.10115 A6 2.04488 -0.00052 0.00000 -0.02335 -0.02334 2.02154 A7 2.16253 -0.00183 0.00000 -0.02102 -0.02104 2.14149 A8 2.05600 0.00293 0.00000 0.01337 0.01334 2.06934 A9 2.06462 -0.00110 0.00000 0.00775 0.00773 2.07234 A10 1.94789 -0.00054 0.00000 -0.00264 -0.00268 1.94521 A11 1.94810 0.00065 0.00000 0.01071 0.01070 1.95880 A12 1.94892 -0.00033 0.00000 -0.01210 -0.01212 1.93680 A13 1.86849 0.00024 0.00000 0.00881 0.00877 1.87725 A14 1.85885 0.00026 0.00000 0.00127 0.00122 1.86008 A15 1.88708 -0.00027 0.00000 -0.00578 -0.00575 1.88132 A16 1.94290 -0.00072 0.00000 -0.00908 -0.00907 1.93383 A17 1.96225 0.00128 0.00000 0.00589 0.00584 1.96809 A18 1.92632 0.00040 0.00000 0.00861 0.00857 1.93490 A19 1.87486 -0.00023 0.00000 -0.01050 -0.01051 1.86434 A20 1.87917 -0.00007 0.00000 -0.00024 -0.00022 1.87895 A21 1.87481 -0.00072 0.00000 0.00511 0.00502 1.87983 D1 0.38710 -0.00005 0.00000 -0.03916 -0.03918 0.34791 D2 -2.49218 0.00022 0.00000 -0.02868 -0.02859 -2.52077 D3 -2.02966 0.00075 0.00000 -0.03636 -0.03646 -2.06612 D4 1.37425 0.00102 0.00000 -0.02589 -0.02587 1.34838 D5 -1.52939 0.00037 0.00000 0.01438 0.01435 -1.51505 D6 1.62103 0.00020 0.00000 0.00124 0.00135 1.62238 D7 0.87865 0.00023 0.00000 0.03318 0.03307 0.91172 D8 -2.25411 0.00006 0.00000 0.02005 0.02008 -2.23404 D9 -2.29428 -0.00008 0.00000 0.17921 0.17924 -2.11504 D10 -0.18970 0.00000 0.00000 0.16336 0.16337 -0.02633 D11 1.90321 0.00021 0.00000 0.17971 0.17979 2.08300 D12 1.10076 -0.00001 0.00000 0.18245 0.18240 1.28316 D13 -3.07786 0.00007 0.00000 0.16660 0.16653 -2.91132 D14 -0.98494 0.00028 0.00000 0.18296 0.18295 -0.80199 D15 1.09589 -0.00003 0.00000 -0.25422 -0.25417 0.84172 D16 -3.09717 0.00035 0.00000 -0.23749 -0.23742 2.94860 D17 -0.98254 0.00023 0.00000 -0.24589 -0.24587 -1.22841 D18 -2.03738 -0.00019 0.00000 -0.26645 -0.26649 -2.30387 D19 0.05275 0.00019 0.00000 -0.24972 -0.24974 -0.19699 D20 2.16738 0.00007 0.00000 -0.25812 -0.25819 1.90919 Item Value Threshold Converged? Maximum Force 0.016882 0.000450 NO RMS Force 0.002469 0.000300 NO Maximum Displacement 0.397496 0.001800 NO RMS Displacement 0.132527 0.001200 NO Predicted change in Energy=-9.098230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.408092 1.748709 0.147302 2 1 0 2.674772 1.065942 0.078155 3 6 0 4.470499 1.716100 1.018492 4 1 0 4.791939 0.797722 1.501551 5 6 0 4.218917 2.179515 -0.922038 6 1 0 5.126377 1.667495 -1.209931 7 6 0 3.804836 3.384371 -1.687221 8 1 0 3.540462 4.215504 -1.016835 9 1 0 4.593947 3.740054 -2.359560 10 1 0 2.912710 3.176550 -2.296298 11 6 0 5.006069 2.979850 1.603146 12 1 0 6.067849 3.108429 1.348770 13 1 0 4.480943 3.873607 1.237565 14 1 0 4.924811 2.969296 2.698689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004346 0.000000 3 C 1.374316 2.128749 0.000000 4 H 2.157174 2.565228 1.086319 0.000000 5 C 1.409439 2.150538 2.010896 2.848068 0.000000 6 H 2.191160 2.833972 2.323447 2.867140 1.080986 7 C 2.489633 3.125494 3.247632 4.222960 1.486151 8 H 2.730900 3.445020 3.354780 4.426026 2.148147 9 H 3.414098 4.095920 3.939906 4.858466 2.154622 10 H 2.873206 3.185798 3.943025 4.859422 2.142158 11 C 2.487714 3.379880 1.491885 2.194962 2.763458 12 H 3.219732 4.159229 2.144573 2.643985 3.072133 13 H 2.618182 3.534044 2.168626 3.102818 2.757261 14 H 3.209337 3.943682 2.144753 2.483250 3.772493 6 7 8 9 10 6 H 0.000000 7 C 2.218544 0.000000 8 H 3.007451 1.100042 0.000000 9 H 2.429121 1.096013 1.771664 0.000000 10 H 2.890979 1.100024 1.763667 1.774287 0.000000 11 C 3.106470 3.526062 3.246405 4.055957 4.430181 12 H 3.083766 3.796658 3.634472 4.040179 4.821416 13 H 3.357641 3.041520 2.466520 3.601377 3.928541 14 H 4.124637 4.545639 4.156270 5.127321 5.389007 11 12 13 14 11 C 0.000000 12 H 1.099371 0.000000 13 H 1.099185 1.765257 0.000000 14 H 1.098603 1.774310 1.774734 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.019110 0.990200 -0.407486 2 1 0 -0.127201 1.936146 -0.711608 3 6 0 1.154133 0.493127 0.186976 4 1 0 1.882807 1.139034 0.668564 5 6 0 -0.825387 0.280207 0.469585 6 1 0 -0.724129 0.328655 1.544727 7 6 0 -1.901912 -0.565129 -0.109333 8 1 0 -1.518676 -1.208793 -0.914889 9 1 0 -2.367004 -1.215326 0.640453 10 1 0 -2.693925 0.055646 -0.553635 11 6 0 1.608315 -0.898782 -0.099433 12 1 0 1.659521 -1.490828 0.825486 13 1 0 0.933980 -1.434062 -0.782774 14 1 0 2.609957 -0.898410 -0.550700 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9476431 3.5914656 2.9239501 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.6781123733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.008181 0.001208 0.006701 Ang= -1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.858412615090E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0046 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 7 -0.007978437 0.000483621 -0.011777792 2 1 -0.000294174 -0.000041075 -0.000142645 3 6 0.008849085 0.000700702 0.009926801 4 1 0.000653522 -0.000547867 -0.000356381 5 6 -0.003035256 -0.000829921 0.001151229 6 1 0.000210577 0.000115353 -0.000468551 7 6 -0.000324073 -0.000622910 0.000574674 8 1 0.000246141 0.000375844 -0.000290614 9 1 0.000307873 -0.000308349 0.000198216 10 1 -0.000161008 0.000012361 -0.000231520 11 6 0.001853424 0.000493839 0.000399416 12 1 0.000133243 0.000087323 0.000596420 13 1 -0.000187613 -0.000090667 0.000512371 14 1 -0.000273303 0.000171748 -0.000091624 ------------------------------------------------------------------- Cartesian Forces: Max 0.011777792 RMS 0.003080151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015470818 RMS 0.002271859 Search for a saddle point. Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11067 -0.00142 0.00192 0.01274 0.01984 Eigenvalues --- 0.02149 0.04426 0.04519 0.04593 0.04681 Eigenvalues --- 0.04749 0.08892 0.09440 0.09731 0.10882 Eigenvalues --- 0.11093 0.11643 0.11756 0.12691 0.13684 Eigenvalues --- 0.14010 0.15754 0.25461 0.25711 0.25979 Eigenvalues --- 0.26010 0.26159 0.27076 0.27589 0.27898 Eigenvalues --- 0.28194 0.36793 0.40310 0.41828 0.47576 Eigenvalues --- 0.76864 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 0.53623 -0.47339 -0.40971 -0.34086 -0.24581 A1 D7 D13 R2 D16 1 -0.18215 -0.10194 -0.09858 -0.09240 -0.08899 RFO step: Lambda0=1.619122772D-06 Lambda=-1.53491657D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08954327 RMS(Int)= 0.03684437 Iteration 2 RMS(Cart)= 0.04823794 RMS(Int)= 0.00219255 Iteration 3 RMS(Cart)= 0.00227713 RMS(Int)= 0.00007334 Iteration 4 RMS(Cart)= 0.00000373 RMS(Int)= 0.00007327 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89794 0.00025 0.00000 -0.00126 -0.00126 1.89668 R2 2.59708 0.01547 0.00000 0.06009 0.06009 2.65717 R3 2.66345 -0.00268 0.00000 -0.02460 -0.02460 2.63885 R4 2.05284 0.00050 0.00000 -0.00316 -0.00316 2.04968 R5 2.81925 0.00166 0.00000 -0.00631 -0.00631 2.81295 R6 2.04277 0.00025 0.00000 0.00460 0.00460 2.04737 R7 2.80842 -0.00059 0.00000 -0.00228 -0.00228 2.80614 R8 2.07878 0.00005 0.00000 -0.00060 -0.00060 2.07818 R9 2.07116 0.00000 0.00000 0.00045 0.00045 2.07161 R10 2.07874 0.00026 0.00000 0.00269 0.00269 2.08144 R11 2.07751 0.00000 0.00000 -0.00134 -0.00134 2.07617 R12 2.07716 -0.00015 0.00000 0.00082 0.00082 2.07798 R13 2.07606 -0.00007 0.00000 0.00138 0.00138 2.07744 A1 2.20427 -0.00093 0.00000 -0.00435 -0.00449 2.19979 A2 2.18413 -0.00175 0.00000 0.01119 0.01118 2.19530 A3 1.61429 0.00290 0.00000 0.00845 0.00838 1.62267 A4 2.13021 -0.00127 0.00000 -0.01811 -0.01826 2.11195 A5 2.10115 0.00261 0.00000 0.00237 0.00228 2.10343 A6 2.02154 -0.00127 0.00000 0.02153 0.02148 2.04302 A7 2.14149 0.00004 0.00000 0.00590 0.00588 2.14737 A8 2.06934 0.00083 0.00000 0.00971 0.00970 2.07904 A9 2.07234 -0.00087 0.00000 -0.01557 -0.01559 2.05676 A10 1.94521 0.00072 0.00000 0.00954 0.00955 1.95476 A11 1.95880 -0.00094 0.00000 -0.00495 -0.00496 1.95384 A12 1.93680 0.00024 0.00000 -0.00424 -0.00424 1.93256 A13 1.87725 -0.00011 0.00000 -0.00191 -0.00190 1.87535 A14 1.86008 -0.00008 0.00000 -0.00113 -0.00112 1.85895 A15 1.88132 0.00019 0.00000 0.00277 0.00275 1.88408 A16 1.93383 0.00069 0.00000 0.01172 0.01171 1.94554 A17 1.96809 0.00010 0.00000 -0.00399 -0.00404 1.96406 A18 1.93490 -0.00026 0.00000 -0.00328 -0.00330 1.93159 A19 1.86434 0.00008 0.00000 0.00830 0.00827 1.87261 A20 1.87895 -0.00027 0.00000 -0.00352 -0.00351 1.87543 A21 1.87983 -0.00037 0.00000 -0.00939 -0.00944 1.87039 D1 0.34791 0.00057 0.00000 0.06509 0.06489 0.41280 D2 -2.52077 0.00046 0.00000 0.03622 0.03635 -2.48442 D3 -2.06612 0.00072 0.00000 0.04212 0.04199 -2.02412 D4 1.34838 0.00061 0.00000 0.01326 0.01346 1.36184 D5 -1.51505 -0.00008 0.00000 -0.01600 -0.01611 -1.53116 D6 1.62238 -0.00023 0.00000 -0.00520 -0.00523 1.61715 D7 0.91172 0.00026 0.00000 -0.00323 -0.00320 0.90852 D8 -2.23404 0.00011 0.00000 0.00758 0.00768 -2.22635 D9 -2.11504 -0.00031 0.00000 0.03934 0.03944 -2.07560 D10 -0.02633 0.00035 0.00000 0.05545 0.05556 0.02923 D11 2.08300 -0.00025 0.00000 0.03823 0.03837 2.12137 D12 1.28316 -0.00036 0.00000 0.01799 0.01786 1.30101 D13 -2.91132 0.00029 0.00000 0.03410 0.03397 -2.87735 D14 -0.80199 -0.00031 0.00000 0.01688 0.01678 -0.78521 D15 0.84172 0.00041 0.00000 -0.31142 -0.31140 0.53033 D16 2.94860 0.00012 0.00000 -0.31059 -0.31057 2.63803 D17 -1.22841 -0.00011 0.00000 -0.31343 -0.31340 -1.54180 D18 -2.30387 0.00026 0.00000 -0.30101 -0.30103 -2.60490 D19 -0.19699 -0.00003 0.00000 -0.30017 -0.30021 -0.49719 D20 1.90919 -0.00026 0.00000 -0.30301 -0.30303 1.60616 Item Value Threshold Converged? Maximum Force 0.015471 0.000450 NO RMS Force 0.002272 0.000300 NO Maximum Displacement 0.495631 0.001800 NO RMS Displacement 0.133485 0.001200 NO Predicted change in Energy=-1.032499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.381582 1.782308 0.161948 2 1 0 2.619497 1.129927 0.130391 3 6 0 4.481032 1.728375 1.036853 4 1 0 4.789824 0.792097 1.489056 5 6 0 4.171333 2.168388 -0.923053 6 1 0 5.061063 1.630127 -1.227125 7 6 0 3.791183 3.375149 -1.700407 8 1 0 3.278185 4.121966 -1.077111 9 1 0 4.663206 3.864799 -2.149390 10 1 0 3.094120 3.112584 -2.511796 11 6 0 5.054852 2.977674 1.607604 12 1 0 6.104063 3.110816 1.310132 13 1 0 4.508009 3.876719 1.288470 14 1 0 5.024277 2.952214 2.706216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.003679 0.000000 3 C 1.406114 2.155256 0.000000 4 H 2.173679 2.582716 1.084646 0.000000 5 C 1.396421 2.143908 2.032427 2.845168 0.000000 6 H 2.184797 2.838009 2.339164 2.855434 1.083422 7 C 2.484609 3.125011 3.268080 4.223993 1.484946 8 H 2.649520 3.293057 3.412472 4.467470 2.153581 9 H 3.364760 4.105323 3.840526 4.764013 2.150268 10 H 3.000196 3.337266 4.053698 4.926143 2.139158 11 C 2.513693 3.395185 1.488548 2.204777 2.799961 12 H 3.239624 4.178267 2.149431 2.671273 3.100119 13 H 2.631434 3.528808 2.163196 3.103957 2.814708 14 H 3.246603 3.967187 2.140016 2.490493 3.809658 6 7 8 9 10 6 H 0.000000 7 C 2.209455 0.000000 8 H 3.067640 1.099726 0.000000 9 H 2.450025 1.096251 1.770367 0.000000 10 H 2.777935 1.101449 1.763817 1.777412 0.000000 11 C 3.138728 3.563395 3.416672 3.880127 4.564222 12 H 3.117364 3.805605 3.834963 3.822676 4.864863 13 H 3.417786 3.114289 2.677421 3.441382 4.126136 14 H 4.149752 4.595402 4.327900 4.953796 5.565867 11 12 13 14 11 C 0.000000 12 H 1.098663 0.000000 13 H 1.099621 1.770442 0.000000 14 H 1.099332 1.772045 1.769533 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 -0.005658 0.987593 -0.410595 2 1 0 -0.152487 1.926751 -0.732766 3 6 0 1.163773 0.493798 0.194180 4 1 0 1.856046 1.159534 0.698175 5 6 0 -0.840204 0.283030 0.459528 6 1 0 -0.744091 0.330038 1.537654 7 6 0 -1.907987 -0.581091 -0.104565 8 1 0 -1.627582 -0.996491 -1.083449 9 1 0 -2.143818 -1.424343 0.555039 10 1 0 -2.833154 -0.004639 -0.262549 11 6 0 1.642442 -0.884747 -0.099528 12 1 0 1.669650 -1.502951 0.808295 13 1 0 1.006364 -1.404922 -0.830273 14 1 0 2.660538 -0.862057 -0.513650 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9702670 3.5249564 2.8820768 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.3579416019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.008557 -0.002424 -0.006979 Ang= -1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.859060415822E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0046 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 7 0.007670475 -0.000935925 0.012281797 2 1 0.000483139 -0.000252427 0.000493133 3 6 -0.010354616 -0.000499790 -0.010832686 4 1 -0.000158542 0.000659367 -0.000227414 5 6 0.003775193 0.000688768 -0.000177914 6 1 0.000140955 -0.000100360 -0.000012027 7 6 -0.001884248 0.000421202 -0.000937162 8 1 0.000259981 0.000289611 -0.000102423 9 1 0.000200029 -0.000055817 -0.000133523 10 1 0.000581178 0.000184272 -0.000136774 11 6 -0.000997120 -0.000120581 0.000040141 12 1 -0.000039792 -0.000197854 -0.000075152 13 1 0.000359478 -0.000012654 -0.000241671 14 1 -0.000036109 -0.000067813 0.000061676 ------------------------------------------------------------------- Cartesian Forces: Max 0.012281797 RMS 0.003301095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015784588 RMS 0.002279710 Search for a saddle point. Step number 10 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11035 -0.00137 0.00183 0.01277 0.02009 Eigenvalues --- 0.02166 0.04426 0.04519 0.04593 0.04678 Eigenvalues --- 0.04744 0.08856 0.09424 0.09764 0.10882 Eigenvalues --- 0.11095 0.11643 0.11758 0.12692 0.13686 Eigenvalues --- 0.14012 0.15746 0.25477 0.25711 0.25979 Eigenvalues --- 0.26010 0.26159 0.27079 0.27593 0.27902 Eigenvalues --- 0.28195 0.37121 0.40337 0.41877 0.47642 Eigenvalues --- 0.77000 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 -0.53278 0.47138 0.41276 0.34072 0.24790 A1 D7 D13 R2 D16 1 0.18877 0.09990 0.09970 0.09276 0.08512 RFO step: Lambda0=5.189252776D-06 Lambda=-1.69010552D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09669931 RMS(Int)= 0.03777520 Iteration 2 RMS(Cart)= 0.04563943 RMS(Int)= 0.00190301 Iteration 3 RMS(Cart)= 0.00199823 RMS(Int)= 0.00016334 Iteration 4 RMS(Cart)= 0.00000313 RMS(Int)= 0.00016332 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89668 -0.00022 0.00000 0.00038 0.00038 1.89706 R2 2.65717 -0.01578 0.00000 -0.06056 -0.06056 2.59662 R3 2.63885 0.00330 0.00000 0.01712 0.01712 2.65597 R4 2.04968 -0.00071 0.00000 0.00519 0.00519 2.05488 R5 2.81295 -0.00069 0.00000 0.00756 0.00756 2.82051 R6 2.04737 0.00017 0.00000 -0.00120 -0.00120 2.04618 R7 2.80614 0.00158 0.00000 0.00564 0.00564 2.81178 R8 2.07818 0.00002 0.00000 -0.00275 -0.00275 2.07544 R9 2.07161 0.00019 0.00000 0.00262 0.00262 2.07424 R10 2.08144 -0.00031 0.00000 -0.00240 -0.00240 2.07904 R11 2.07617 -0.00004 0.00000 0.00058 0.00058 2.07675 R12 2.07798 -0.00012 0.00000 -0.00516 -0.00516 2.07282 R13 2.07744 0.00006 0.00000 -0.00024 -0.00024 2.07720 A1 2.19979 0.00025 0.00000 0.00833 0.00830 2.20809 A2 2.19530 0.00161 0.00000 0.00734 0.00732 2.20262 A3 1.62267 -0.00283 0.00000 -0.00591 -0.00594 1.61673 A4 2.11195 0.00027 0.00000 0.00710 0.00702 2.11896 A5 2.10343 -0.00046 0.00000 0.02281 0.02276 2.12619 A6 2.04302 0.00015 0.00000 -0.03423 -0.03425 2.00877 A7 2.14737 -0.00044 0.00000 -0.00432 -0.00497 2.14240 A8 2.07904 0.00081 0.00000 0.00300 0.00234 2.08138 A9 2.05676 -0.00036 0.00000 0.00170 0.00104 2.05780 A10 1.95476 0.00045 0.00000 0.01312 0.01310 1.96786 A11 1.95384 -0.00043 0.00000 -0.01030 -0.01033 1.94351 A12 1.93256 0.00030 0.00000 -0.00209 -0.00217 1.93039 A13 1.87535 -0.00014 0.00000 -0.00159 -0.00156 1.87379 A14 1.85895 0.00008 0.00000 0.00971 0.00965 1.86860 A15 1.88408 -0.00027 0.00000 -0.00860 -0.00868 1.87540 A16 1.94554 -0.00040 0.00000 -0.00944 -0.00943 1.93610 A17 1.96406 0.00022 0.00000 0.01435 0.01434 1.97840 A18 1.93159 -0.00001 0.00000 -0.00190 -0.00193 1.92966 A19 1.87261 -0.00006 0.00000 -0.00758 -0.00755 1.86507 A20 1.87543 0.00013 0.00000 0.00130 0.00127 1.87671 A21 1.87039 0.00013 0.00000 0.00309 0.00304 1.87344 D1 0.41280 -0.00046 0.00000 -0.01087 -0.01096 0.40184 D2 -2.48442 -0.00029 0.00000 0.01477 0.01487 -2.46955 D3 -2.02412 0.00017 0.00000 -0.02306 -0.02316 -2.04728 D4 1.36184 0.00034 0.00000 0.00259 0.00267 1.36451 D5 -1.53116 0.00047 0.00000 -0.00228 -0.00236 -1.53352 D6 1.61715 0.00015 0.00000 -0.07128 -0.07120 1.54596 D7 0.90852 -0.00098 0.00000 0.01048 0.01041 0.91893 D8 -2.22635 -0.00131 0.00000 -0.05851 -0.05843 -2.28478 D9 -2.07560 -0.00017 0.00000 -0.03570 -0.03561 -2.11120 D10 0.02923 -0.00038 0.00000 -0.04215 -0.04211 -0.01289 D11 2.12137 -0.00007 0.00000 -0.02987 -0.02980 2.09157 D12 1.30101 -0.00003 0.00000 -0.01628 -0.01633 1.28468 D13 -2.87735 -0.00024 0.00000 -0.02274 -0.02284 -2.90019 D14 -0.78521 0.00007 0.00000 -0.01046 -0.01052 -0.79573 D15 0.53033 0.00039 0.00000 -0.26566 -0.26557 0.26475 D16 2.63803 0.00022 0.00000 -0.26572 -0.26572 2.37231 D17 -1.54180 -0.00021 0.00000 -0.28508 -0.28502 -1.82683 D18 -2.60490 0.00008 0.00000 -0.33105 -0.33106 -2.93596 D19 -0.49719 -0.00009 0.00000 -0.33111 -0.33120 -0.82839 D20 1.60616 -0.00051 0.00000 -0.35047 -0.35051 1.25565 Item Value Threshold Converged? Maximum Force 0.015785 0.000450 NO RMS Force 0.002280 0.000300 NO Maximum Displacement 0.512341 0.001800 NO RMS Displacement 0.138824 0.001200 NO Predicted change in Energy=-1.210461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.375535 1.819905 0.199610 2 1 0 2.590858 1.193948 0.184199 3 6 0 4.467761 1.741524 1.029652 4 1 0 4.760664 0.802729 1.493654 5 6 0 4.160320 2.194589 -0.904517 6 1 0 5.025425 1.628992 -1.227204 7 6 0 3.753920 3.371122 -1.719712 8 1 0 3.007066 3.999316 -1.215941 9 1 0 4.614392 4.010539 -1.955395 10 1 0 3.312453 3.047090 -2.673915 11 6 0 5.103587 2.960374 1.610886 12 1 0 6.159271 3.031987 1.314004 13 1 0 4.620894 3.894127 1.297397 14 1 0 5.070080 2.926899 2.709070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.003882 0.000000 3 C 1.374070 2.130116 0.000000 4 H 2.151227 2.564329 1.087394 0.000000 5 C 1.405479 2.156339 2.010173 2.837060 0.000000 6 H 2.189608 2.847532 2.327455 2.855850 1.082789 7 C 2.496647 3.117319 3.274776 4.235079 1.487929 8 H 2.624764 3.162865 3.503419 4.542596 2.164259 9 H 3.313260 4.075014 3.752391 4.712471 2.146672 10 H 3.125238 3.481904 4.093366 4.950061 2.139254 11 C 2.505699 3.386665 1.492549 2.187869 2.793462 12 H 3.234223 4.169942 2.146476 2.637796 3.101431 13 H 2.656774 3.556856 2.174590 3.100773 2.819394 14 H 3.224020 3.940132 2.142044 2.466794 3.797625 6 7 8 9 10 6 H 0.000000 7 C 2.212307 0.000000 8 H 3.113251 1.098273 0.000000 9 H 2.524079 1.097640 1.769297 0.000000 10 H 2.652969 1.100179 1.767960 1.771878 0.000000 11 C 3.135832 3.617070 3.669571 3.749736 4.644911 12 H 3.116366 3.886406 4.156048 3.746089 4.899806 13 H 3.415859 3.182471 2.988707 3.254880 4.266240 14 H 4.144974 4.641521 4.561997 4.810318 5.663941 11 12 13 14 11 C 0.000000 12 H 1.098971 0.000000 13 H 1.096888 1.763566 0.000000 14 H 1.099205 1.773017 1.769215 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.005832 0.979464 -0.400446 2 1 0 -0.148794 1.918546 -0.719813 3 6 0 1.147522 0.494450 0.190632 4 1 0 1.849057 1.154826 0.694792 5 6 0 -0.828972 0.247800 0.461611 6 1 0 -0.737847 0.288909 1.539776 7 6 0 -1.937430 -0.561459 -0.113154 8 1 0 -1.833807 -0.715472 -1.195626 9 1 0 -1.992919 -1.552765 0.354869 10 1 0 -2.905108 -0.064430 0.051026 11 6 0 1.666127 -0.873694 -0.104215 12 1 0 1.724380 -1.477403 0.812234 13 1 0 1.042589 -1.431535 -0.813564 14 1 0 2.678144 -0.819513 -0.529819 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1758379 3.4678429 2.8612618 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.3414498181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.013488 -0.003352 -0.001531 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.858399359499E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.0046 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 7 -0.006186611 0.002507768 -0.010510476 2 1 -0.000266366 0.000196378 -0.000771934 3 6 0.010522932 -0.000749687 0.010785482 4 1 0.000308752 -0.000710921 0.000178947 5 6 -0.005886080 -0.001158831 -0.000013810 6 1 0.000252584 0.000716561 0.000344900 7 6 0.001151798 -0.000597657 0.000880179 8 1 0.000184496 -0.000162213 0.000296950 9 1 0.000125670 0.000353061 0.000171358 10 1 0.000082362 -0.000134807 -0.000040947 11 6 0.000772015 -0.000320661 -0.000535382 12 1 0.000169318 -0.000063838 0.000185920 13 1 -0.001058859 0.000080332 -0.000900311 14 1 -0.000172009 0.000044515 -0.000070875 ------------------------------------------------------------------- Cartesian Forces: Max 0.010785482 RMS 0.003186685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014303474 RMS 0.002180180 Search for a saddle point. Step number 11 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11021 -0.00142 0.00186 0.01277 0.02023 Eigenvalues --- 0.02226 0.04426 0.04520 0.04592 0.04677 Eigenvalues --- 0.04742 0.08849 0.09492 0.09802 0.10888 Eigenvalues --- 0.11095 0.11644 0.11764 0.12694 0.13697 Eigenvalues --- 0.14033 0.15754 0.25490 0.25711 0.25981 Eigenvalues --- 0.26010 0.26160 0.27079 0.27601 0.27909 Eigenvalues --- 0.28196 0.37496 0.40399 0.41947 0.47699 Eigenvalues --- 0.77046 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 -0.53006 0.47228 0.41375 0.34093 0.24956 A1 D13 D7 R2 D16 1 0.19108 0.09967 0.09959 0.09317 0.09267 RFO step: Lambda0=3.280688242D-05 Lambda=-1.83703885D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08266276 RMS(Int)= 0.03540840 Iteration 2 RMS(Cart)= 0.04768072 RMS(Int)= 0.00213768 Iteration 3 RMS(Cart)= 0.00221693 RMS(Int)= 0.00007096 Iteration 4 RMS(Cart)= 0.00000335 RMS(Int)= 0.00007091 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89706 0.00010 0.00000 0.00183 0.00183 1.89889 R2 2.59662 0.01430 0.00000 0.05832 0.05832 2.65494 R3 2.65597 -0.00383 0.00000 -0.01906 -0.01906 2.63691 R4 2.05488 0.00077 0.00000 -0.00449 -0.00449 2.05038 R5 2.82051 -0.00085 0.00000 -0.00892 -0.00892 2.81159 R6 2.04618 -0.00028 0.00000 0.00456 0.00456 2.05074 R7 2.81178 -0.00157 0.00000 -0.00552 -0.00552 2.80626 R8 2.07544 -0.00008 0.00000 0.00015 0.00015 2.07558 R9 2.07424 0.00027 0.00000 0.00381 0.00381 2.07805 R10 2.07904 0.00004 0.00000 0.00079 0.00079 2.07983 R11 2.07675 0.00011 0.00000 -0.00101 -0.00101 2.07575 R12 2.07282 0.00079 0.00000 0.00756 0.00756 2.08038 R13 2.07720 -0.00007 0.00000 0.00065 0.00065 2.07785 A1 2.20809 -0.00005 0.00000 -0.00382 -0.00389 2.20420 A2 2.20262 -0.00129 0.00000 -0.01620 -0.01622 2.18640 A3 1.61673 0.00247 0.00000 0.00714 0.00710 1.62383 A4 2.11896 0.00126 0.00000 -0.00483 -0.00481 2.11415 A5 2.12619 -0.00282 0.00000 -0.02501 -0.02501 2.10118 A6 2.00877 0.00156 0.00000 0.03008 0.03008 2.03885 A7 2.14240 0.00007 0.00000 -0.00602 -0.00625 2.13615 A8 2.08138 0.00033 0.00000 0.03075 0.03052 2.11190 A9 2.05780 -0.00035 0.00000 -0.02261 -0.02285 2.03495 A10 1.96786 -0.00053 0.00000 0.00028 0.00028 1.96813 A11 1.94351 0.00017 0.00000 -0.00008 -0.00009 1.94343 A12 1.93039 -0.00003 0.00000 -0.00258 -0.00258 1.92780 A13 1.87379 -0.00002 0.00000 -0.00827 -0.00828 1.86551 A14 1.86860 0.00033 0.00000 0.01219 0.01218 1.88078 A15 1.87540 0.00012 0.00000 -0.00131 -0.00131 1.87408 A16 1.93610 0.00045 0.00000 0.01054 0.01056 1.94666 A17 1.97840 -0.00174 0.00000 -0.01595 -0.01597 1.96243 A18 1.92966 0.00022 0.00000 -0.00029 -0.00035 1.92931 A19 1.86507 0.00061 0.00000 0.01284 0.01288 1.87795 A20 1.87671 -0.00001 0.00000 -0.00114 -0.00116 1.87555 A21 1.87344 0.00056 0.00000 -0.00549 -0.00559 1.86785 D1 0.40184 0.00009 0.00000 0.01236 0.01238 0.41422 D2 -2.46955 -0.00016 0.00000 0.00677 0.00674 -2.46282 D3 -2.04728 -0.00083 0.00000 0.03287 0.03290 -2.01438 D4 1.36451 -0.00108 0.00000 0.02728 0.02726 1.39177 D5 -1.53352 -0.00089 0.00000 0.02056 0.02044 -1.51308 D6 1.54596 0.00013 0.00000 0.06088 0.06095 1.60690 D7 0.91893 0.00077 0.00000 0.00763 0.00756 0.92649 D8 -2.28478 0.00179 0.00000 0.04795 0.04807 -2.23671 D9 -2.11120 0.00014 0.00000 0.02330 0.02330 -2.08790 D10 -0.01289 0.00005 0.00000 0.03643 0.03636 0.02347 D11 2.09157 -0.00027 0.00000 0.01812 0.01814 2.10971 D12 1.28468 -0.00010 0.00000 0.02248 0.02252 1.30720 D13 -2.90019 -0.00020 0.00000 0.03561 0.03557 -2.86462 D14 -0.79573 -0.00051 0.00000 0.01730 0.01735 -0.77838 D15 0.26475 -0.00046 0.00000 -0.31384 -0.31377 -0.04902 D16 2.37231 -0.00073 0.00000 -0.32439 -0.32432 2.04799 D17 -1.82683 -0.00050 0.00000 -0.32779 -0.32772 -2.15455 D18 -2.93596 0.00052 0.00000 -0.27500 -0.27507 3.07216 D19 -0.82839 0.00025 0.00000 -0.28555 -0.28562 -1.11401 D20 1.25565 0.00048 0.00000 -0.28895 -0.28902 0.96663 Item Value Threshold Converged? Maximum Force 0.014303 0.000450 NO RMS Force 0.002180 0.000300 NO Maximum Displacement 0.490758 0.001800 NO RMS Displacement 0.125337 0.001200 NO Predicted change in Energy=-1.310154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.346664 1.841524 0.231295 2 1 0 2.550757 1.228290 0.245499 3 6 0 4.489214 1.740023 1.042538 4 1 0 4.780613 0.793226 1.485171 5 6 0 4.090150 2.170637 -0.902741 6 1 0 4.920550 1.564211 -1.249660 7 6 0 3.757413 3.368924 -1.714312 8 1 0 2.866662 3.896643 -1.347637 9 1 0 4.582698 4.095662 -1.712196 10 1 0 3.572150 3.084982 -2.761388 11 6 0 5.135121 2.963698 1.589403 12 1 0 6.174095 3.059052 1.245884 13 1 0 4.603607 3.883804 1.301562 14 1 0 5.152530 2.932468 2.688372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004851 0.000000 3 C 1.404934 2.157489 0.000000 4 H 2.174245 2.588112 1.085017 0.000000 5 C 1.395395 2.139207 2.031943 2.841852 0.000000 6 H 2.178818 2.822102 2.339045 2.844873 1.085204 7 C 2.507400 3.143118 3.284673 4.232948 1.485009 8 H 2.635706 3.123777 3.605083 4.617273 2.161933 9 H 3.222744 4.022831 3.625788 4.600914 2.145587 10 H 3.248567 3.678576 4.137605 4.974514 2.135163 11 C 2.510440 3.390672 1.487829 2.201701 2.816326 12 H 3.241317 4.181033 2.149421 2.670771 3.122290 13 H 2.626078 3.518695 2.162401 3.101083 2.838579 14 H 3.238601 3.954880 2.137915 2.482413 3.821666 6 7 8 9 10 6 H 0.000000 7 C 2.196765 0.000000 8 H 3.109388 1.098352 0.000000 9 H 2.595443 1.099658 1.765585 0.000000 10 H 2.533031 1.100597 1.776288 1.772987 0.000000 11 C 3.172520 3.602336 3.826552 3.533705 4.624605 12 H 3.167596 3.833945 4.285677 3.515301 4.777972 13 H 3.462614 3.174372 3.167870 3.021267 4.267269 14 H 4.175409 4.639017 4.737531 4.587235 5.676332 11 12 13 14 11 C 0.000000 12 H 1.098438 0.000000 13 H 1.100889 1.774754 0.000000 14 H 1.099551 1.772115 1.769068 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.008186 0.982413 -0.417761 2 1 0 -0.135231 1.922758 -0.741654 3 6 0 1.162521 0.486436 0.211013 4 1 0 1.844393 1.148299 0.734701 5 6 0 -0.846805 0.285289 0.436719 6 1 0 -0.773497 0.355992 1.517133 7 6 0 -1.929470 -0.577163 -0.101114 8 1 0 -1.990475 -0.548749 -1.197402 9 1 0 -1.781994 -1.629080 0.183435 10 1 0 -2.905809 -0.262530 0.297738 11 6 0 1.660029 -0.880992 -0.099252 12 1 0 1.677610 -1.516544 0.796477 13 1 0 1.044514 -1.390274 -0.856701 14 1 0 2.685537 -0.838185 -0.493602 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0479616 3.4703521 2.8507786 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.1921672957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003175 -0.001044 -0.001175 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.857009327426E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0046 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 7 0.004829228 0.000444678 0.009872987 2 1 0.000764937 -0.000069868 0.001000103 3 6 -0.010090900 -0.000235439 -0.009616846 4 1 -0.000249961 0.000478300 -0.000546022 5 6 0.005647723 -0.001477356 -0.001608597 6 1 0.000907812 0.000136544 0.000370319 7 6 -0.001167874 0.000429920 0.000777126 8 1 -0.000258121 -0.000295747 -0.000113532 9 1 0.000088550 -0.000313298 0.000278419 10 1 -0.000182873 0.000549869 0.000293400 11 6 -0.001055693 0.000711009 -0.000176136 12 1 -0.000166658 0.000025005 -0.000196318 13 1 0.000836924 -0.000392876 -0.000398575 14 1 0.000096905 0.000009257 0.000063672 ------------------------------------------------------------------- Cartesian Forces: Max 0.010090900 RMS 0.002931183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014963991 RMS 0.002412655 Search for a saddle point. Step number 12 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11060 -0.00117 0.00186 0.01276 0.02028 Eigenvalues --- 0.02248 0.04429 0.04520 0.04593 0.04680 Eigenvalues --- 0.04751 0.08879 0.09456 0.09825 0.10887 Eigenvalues --- 0.11095 0.11645 0.11773 0.12695 0.13709 Eigenvalues --- 0.14064 0.15800 0.25492 0.25712 0.25981 Eigenvalues --- 0.26010 0.26160 0.27080 0.27603 0.27915 Eigenvalues --- 0.28196 0.37750 0.40407 0.42016 0.47732 Eigenvalues --- 0.77276 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 -0.53330 0.47278 0.41179 0.34269 0.24879 A1 D7 D13 R2 D16 1 0.18528 0.10132 0.10076 0.09311 0.08486 RFO step: Lambda0=2.065471721D-05 Lambda=-1.60847938D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09992538 RMS(Int)= 0.03648018 Iteration 2 RMS(Cart)= 0.04657886 RMS(Int)= 0.00203487 Iteration 3 RMS(Cart)= 0.00211926 RMS(Int)= 0.00002860 Iteration 4 RMS(Cart)= 0.00000342 RMS(Int)= 0.00002847 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89889 -0.00055 0.00000 -0.00079 -0.00079 1.89810 R2 2.65494 -0.01496 0.00000 -0.04829 -0.04829 2.60665 R3 2.63691 0.00246 0.00000 0.01966 0.01966 2.65657 R4 2.05038 -0.00071 0.00000 0.00349 0.00349 2.05387 R5 2.81159 -0.00010 0.00000 0.00698 0.00698 2.81857 R6 2.05074 0.00050 0.00000 -0.00327 -0.00327 2.04747 R7 2.80626 -0.00004 0.00000 0.00216 0.00216 2.80842 R8 2.07558 0.00003 0.00000 -0.00015 -0.00015 2.07543 R9 2.07805 -0.00014 0.00000 0.00235 0.00235 2.08040 R10 2.07983 -0.00039 0.00000 -0.00436 -0.00436 2.07547 R11 2.07575 -0.00009 0.00000 0.00075 0.00075 2.07650 R12 2.08038 -0.00063 0.00000 -0.00566 -0.00566 2.07471 R13 2.07785 0.00006 0.00000 -0.00106 -0.00106 2.07679 A1 2.20420 0.00124 0.00000 -0.01042 -0.01037 2.19383 A2 2.18640 0.00362 0.00000 0.01334 0.01326 2.19966 A3 1.62383 -0.00585 0.00000 -0.00994 -0.00995 1.61388 A4 2.11415 0.00018 0.00000 -0.00060 -0.00059 2.11356 A5 2.10118 -0.00103 0.00000 0.02106 0.02106 2.12225 A6 2.03885 0.00090 0.00000 -0.02078 -0.02078 2.01807 A7 2.13615 0.00197 0.00000 0.01377 0.01374 2.14989 A8 2.11190 -0.00408 0.00000 -0.03357 -0.03360 2.07830 A9 2.03495 0.00211 0.00000 0.01958 0.01955 2.05450 A10 1.96813 -0.00028 0.00000 0.00428 0.00425 1.97238 A11 1.94343 -0.00060 0.00000 -0.01356 -0.01355 1.92988 A12 1.92780 0.00083 0.00000 0.00851 0.00849 1.93629 A13 1.86551 0.00039 0.00000 0.00011 0.00010 1.86562 A14 1.88078 -0.00037 0.00000 0.00164 0.00159 1.88238 A15 1.87408 0.00003 0.00000 -0.00107 -0.00105 1.87304 A16 1.94666 -0.00036 0.00000 -0.00778 -0.00777 1.93888 A17 1.96243 0.00021 0.00000 0.00728 0.00726 1.96969 A18 1.92931 0.00025 0.00000 0.00259 0.00257 1.93187 A19 1.87795 -0.00036 0.00000 -0.00814 -0.00814 1.86981 A20 1.87555 0.00007 0.00000 0.00058 0.00058 1.87613 A21 1.86785 0.00019 0.00000 0.00549 0.00544 1.87329 D1 0.41422 -0.00040 0.00000 -0.02174 -0.02168 0.39254 D2 -2.46282 -0.00077 0.00000 -0.01723 -0.01719 -2.48001 D3 -2.01438 -0.00023 0.00000 -0.02095 -0.02099 -2.03537 D4 1.39177 -0.00060 0.00000 -0.01644 -0.01651 1.37526 D5 -1.51308 0.00031 0.00000 0.00390 0.00394 -1.50913 D6 1.60690 0.00086 0.00000 -0.00894 -0.00889 1.59802 D7 0.92649 -0.00124 0.00000 -0.01132 -0.01137 0.91512 D8 -2.23671 -0.00069 0.00000 -0.02416 -0.02420 -2.26091 D9 -2.08790 0.00018 0.00000 0.03889 0.03888 -2.04902 D10 0.02347 -0.00040 0.00000 0.02793 0.02790 0.05137 D11 2.10971 0.00016 0.00000 0.04152 0.04153 2.15124 D12 1.30720 -0.00009 0.00000 0.04057 0.04058 1.34778 D13 -2.86462 -0.00066 0.00000 0.02961 0.02960 -2.83502 D14 -0.77838 -0.00010 0.00000 0.04320 0.04323 -0.73515 D15 -0.04902 -0.00033 0.00000 -0.29080 -0.29077 -0.33979 D16 2.04799 -0.00045 0.00000 -0.29734 -0.29733 1.75066 D17 -2.15455 -0.00026 0.00000 -0.30185 -0.30187 -2.45642 D18 3.07216 0.00019 0.00000 -0.30294 -0.30293 2.76924 D19 -1.11401 0.00007 0.00000 -0.30948 -0.30948 -1.42349 D20 0.96663 0.00027 0.00000 -0.31399 -0.31402 0.65261 Item Value Threshold Converged? Maximum Force 0.014964 0.000450 NO RMS Force 0.002413 0.000300 NO Maximum Displacement 0.506905 0.001800 NO RMS Displacement 0.142366 0.001200 NO Predicted change in Energy=-1.170598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.330253 1.875293 0.251715 2 1 0 2.522622 1.279270 0.288751 3 6 0 4.455540 1.755886 1.040487 4 1 0 4.713504 0.810765 1.511096 5 6 0 4.090286 2.167772 -0.894176 6 1 0 4.910035 1.547362 -1.236259 7 6 0 3.737786 3.358884 -1.710047 8 1 0 2.712827 3.711884 -1.533827 9 1 0 4.409903 4.199380 -1.478087 10 1 0 3.840393 3.144555 -2.782324 11 6 0 5.174901 2.953820 1.562132 12 1 0 6.200657 3.000524 1.170876 13 1 0 4.682752 3.897551 1.292822 14 1 0 5.240765 2.920197 2.658630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004431 0.000000 3 C 1.379381 2.128013 0.000000 4 H 2.152358 2.552173 1.086864 0.000000 5 C 1.405796 2.155533 2.011463 2.831114 0.000000 6 H 2.194839 2.845570 2.331013 2.851168 1.083475 7 C 2.493118 3.129954 3.263467 4.221458 1.486153 8 H 2.634852 3.045584 3.672883 4.657334 2.165832 9 H 3.091802 3.900075 3.509410 4.528808 2.137881 10 H 3.328162 3.827181 4.113477 4.964107 2.140480 11 C 2.506619 3.385291 1.491522 2.192755 2.797804 12 H 3.217176 4.155574 2.147454 2.668786 3.067830 13 H 2.646259 3.539733 2.168415 3.094646 2.850634 14 H 3.245786 3.961978 2.142565 2.458566 3.809485 6 7 8 9 10 6 H 0.000000 7 C 2.209130 0.000000 8 H 3.098617 1.098272 0.000000 9 H 2.709578 1.100900 1.766586 0.000000 10 H 2.466876 1.098291 1.775390 1.771449 0.000000 11 C 3.143130 3.596739 4.027583 3.373362 4.548800 12 H 3.093814 3.807082 4.470616 3.414829 4.606450 13 H 3.459956 3.193799 3.450366 2.800622 4.228876 14 H 4.142973 4.640769 4.959227 4.408976 5.622754 11 12 13 14 11 C 0.000000 12 H 1.098835 0.000000 13 H 1.097891 1.767360 0.000000 14 H 1.098990 1.772360 1.769754 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.005342 0.982535 -0.408011 2 1 0 -0.134090 1.928034 -0.716996 3 6 0 1.145853 0.492168 0.193210 4 1 0 1.841933 1.154641 0.701024 5 6 0 -0.834668 0.264034 0.460551 6 1 0 -0.747901 0.306966 1.539692 7 6 0 -1.926135 -0.565937 -0.112599 8 1 0 -2.188033 -0.280522 -1.140290 9 1 0 -1.631960 -1.626445 -0.140240 10 1 0 -2.835751 -0.494821 0.498780 11 6 0 1.657041 -0.877781 -0.101007 12 1 0 1.648342 -1.505235 0.801026 13 1 0 1.064095 -1.399513 -0.863618 14 1 0 2.693420 -0.835761 -0.464230 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0932133 3.4955827 2.8749216 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.3936793305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.013976 -0.003030 -0.001958 Ang= -1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.854545195037E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0046 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 7 -0.005279431 0.002241387 -0.006850130 2 1 -0.000354410 0.000112465 -0.001307558 3 6 0.008288978 -0.001031446 0.006551915 4 1 0.000747002 -0.000437494 0.000246061 5 6 -0.004604099 -0.001657675 0.000594715 6 1 -0.000096010 0.000312422 0.000849197 7 6 0.002330364 0.000553962 0.000977525 8 1 0.000026389 -0.000673598 0.000346646 9 1 -0.000310823 0.000337567 -0.000188023 10 1 -0.000291169 0.000113875 -0.000158893 11 6 0.000061869 -0.000060225 -0.000627330 12 1 0.000158199 -0.000009543 0.000168771 13 1 -0.000486509 0.000169539 -0.000555818 14 1 -0.000190349 0.000028763 -0.000047078 ------------------------------------------------------------------- Cartesian Forces: Max 0.008288978 RMS 0.002335080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010395183 RMS 0.001660306 Search for a saddle point. Step number 13 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11066 -0.00057 0.00188 0.01275 0.02029 Eigenvalues --- 0.02281 0.04431 0.04522 0.04593 0.04681 Eigenvalues --- 0.04753 0.08932 0.09472 0.09837 0.10888 Eigenvalues --- 0.11095 0.11647 0.11784 0.12696 0.13710 Eigenvalues --- 0.14081 0.15823 0.25501 0.25712 0.25983 Eigenvalues --- 0.26010 0.26160 0.27081 0.27605 0.27920 Eigenvalues --- 0.28196 0.38037 0.40464 0.42066 0.47778 Eigenvalues --- 0.77300 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 -0.53471 0.47063 0.41367 0.33996 0.25032 A1 D13 D7 R2 D16 1 0.18676 0.10062 0.09968 0.09262 0.08397 RFO step: Lambda0=3.673854015D-07 Lambda=-9.04238523D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07979601 RMS(Int)= 0.03626786 Iteration 2 RMS(Cart)= 0.04946436 RMS(Int)= 0.00227279 Iteration 3 RMS(Cart)= 0.00237848 RMS(Int)= 0.00010980 Iteration 4 RMS(Cart)= 0.00000451 RMS(Int)= 0.00010975 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89810 0.00017 0.00000 0.00176 0.00176 1.89986 R2 2.60665 0.01040 0.00000 0.03741 0.03741 2.64406 R3 2.65657 -0.00378 0.00000 -0.01153 -0.01153 2.64504 R4 2.05387 0.00066 0.00000 -0.00258 -0.00258 2.05129 R5 2.81857 -0.00049 0.00000 -0.00547 -0.00547 2.81310 R6 2.04747 -0.00052 0.00000 0.00013 0.00013 2.04761 R7 2.80842 -0.00069 0.00000 -0.00472 -0.00472 2.80370 R8 2.07543 -0.00019 0.00000 0.00292 0.00292 2.07835 R9 2.08040 0.00003 0.00000 0.00059 0.00059 2.08099 R10 2.07547 0.00011 0.00000 -0.00086 -0.00086 2.07461 R11 2.07650 0.00009 0.00000 -0.00022 -0.00022 2.07628 R12 2.07471 0.00050 0.00000 0.00365 0.00365 2.07836 R13 2.07679 -0.00006 0.00000 0.00089 0.00089 2.07768 A1 2.19383 0.00148 0.00000 0.00143 0.00137 2.19519 A2 2.19966 -0.00080 0.00000 -0.02352 -0.02352 2.17614 A3 1.61388 -0.00015 0.00000 0.00915 0.00912 1.62300 A4 2.11356 0.00174 0.00000 0.00560 0.00561 2.11917 A5 2.12225 -0.00272 0.00000 -0.01948 -0.01947 2.10277 A6 2.01807 0.00096 0.00000 0.01373 0.01373 2.03180 A7 2.14989 -0.00054 0.00000 -0.01091 -0.01133 2.13857 A8 2.07830 0.00009 0.00000 0.01336 0.01294 2.09125 A9 2.05450 0.00047 0.00000 -0.00088 -0.00130 2.05320 A10 1.97238 -0.00138 0.00000 -0.01921 -0.01918 1.95320 A11 1.92988 0.00093 0.00000 0.00993 0.00988 1.93976 A12 1.93629 0.00043 0.00000 0.00991 0.00987 1.94616 A13 1.86562 0.00011 0.00000 -0.00405 -0.00404 1.86158 A14 1.88238 0.00012 0.00000 0.00276 0.00279 1.88517 A15 1.87304 -0.00019 0.00000 0.00092 0.00081 1.87385 A16 1.93888 0.00032 0.00000 0.00648 0.00648 1.94536 A17 1.96969 -0.00082 0.00000 -0.00342 -0.00343 1.96625 A18 1.93187 0.00002 0.00000 -0.00276 -0.00277 1.92910 A19 1.86981 0.00021 0.00000 0.00521 0.00520 1.87501 A20 1.87613 -0.00002 0.00000 -0.00105 -0.00105 1.87508 A21 1.87329 0.00031 0.00000 -0.00449 -0.00451 1.86878 D1 0.39254 -0.00029 0.00000 -0.00796 -0.00797 0.38457 D2 -2.48001 -0.00039 0.00000 -0.00940 -0.00942 -2.48943 D3 -2.03537 -0.00022 0.00000 0.01607 0.01609 -2.01928 D4 1.37526 -0.00031 0.00000 0.01463 0.01464 1.38990 D5 -1.50913 -0.00059 0.00000 0.00042 0.00050 -1.50864 D6 1.59802 0.00032 0.00000 0.05574 0.05560 1.65362 D7 0.91512 0.00076 0.00000 -0.00796 -0.00782 0.90730 D8 -2.26091 0.00168 0.00000 0.04736 0.04729 -2.21363 D9 -2.04902 0.00003 0.00000 -0.01010 -0.01010 -2.05912 D10 0.05137 -0.00004 0.00000 -0.00113 -0.00115 0.05022 D11 2.15124 -0.00018 0.00000 -0.01119 -0.01118 2.14006 D12 1.34778 -0.00022 0.00000 -0.01062 -0.01062 1.33716 D13 -2.83502 -0.00028 0.00000 -0.00166 -0.00166 -2.83668 D14 -0.73515 -0.00042 0.00000 -0.01171 -0.01170 -0.74685 D15 -0.33979 -0.00056 0.00000 -0.32726 -0.32734 -0.66714 D16 1.75066 -0.00070 0.00000 -0.33842 -0.33854 1.41212 D17 -2.45642 -0.00006 0.00000 -0.32451 -0.32453 -2.78095 D18 2.76924 0.00029 0.00000 -0.27518 -0.27512 2.49412 D19 -1.42349 0.00015 0.00000 -0.28634 -0.28631 -1.70980 D20 0.65261 0.00079 0.00000 -0.27243 -0.27231 0.38030 Item Value Threshold Converged? Maximum Force 0.010395 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.478325 0.001800 NO RMS Displacement 0.126453 0.001200 NO Predicted change in Energy=-6.923238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.309534 1.897927 0.277712 2 1 0 2.490835 1.317053 0.333152 3 6 0 4.468308 1.754018 1.048573 4 1 0 4.721432 0.808934 1.518733 5 6 0 4.032287 2.145885 -0.895014 6 1 0 4.823169 1.491244 -1.241459 7 6 0 3.740716 3.358297 -1.698929 8 1 0 2.664302 3.582014 -1.728529 9 1 0 4.235953 4.245260 -1.273834 10 1 0 4.093512 3.250081 -2.732884 11 6 0 5.208551 2.952427 1.530094 12 1 0 6.228651 2.985121 1.123264 13 1 0 4.713612 3.895145 1.254552 14 1 0 5.291361 2.939737 2.626359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005364 0.000000 3 C 1.399176 2.147829 0.000000 4 H 2.172440 2.576694 1.085498 0.000000 5 C 1.399693 2.138090 2.030075 2.844035 0.000000 6 H 2.182742 2.819490 2.332214 2.845094 1.083546 7 C 2.495137 3.139782 3.263720 4.220712 1.483657 8 H 2.697680 3.067681 3.782632 4.739881 2.151418 9 H 2.962350 3.768586 3.413774 4.454488 2.142980 10 H 3.392142 3.963048 4.083882 4.942645 2.144939 11 C 2.507329 3.390148 1.488626 2.198177 2.813407 12 H 3.227722 4.168693 2.149418 2.676546 3.098674 13 H 2.629549 3.526510 2.164954 3.097508 2.853901 14 H 3.244865 3.966718 2.138400 2.468193 3.823027 6 7 8 9 10 6 H 0.000000 7 C 2.206098 0.000000 8 H 3.044546 1.099815 0.000000 9 H 2.816110 1.101212 1.765427 0.000000 10 H 2.418730 1.097834 1.778075 1.771863 0.000000 11 C 3.156751 3.570134 4.181891 3.237186 4.416434 12 H 3.130329 3.780721 4.603650 3.362272 4.415756 13 H 3.467104 3.155595 3.632698 2.596820 4.086598 14 H 4.156603 4.613871 5.126306 4.246149 5.500240 11 12 13 14 11 C 0.000000 12 H 1.098719 0.000000 13 H 1.099821 1.772209 0.000000 14 H 1.099461 1.771967 1.768743 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.004878 0.984011 -0.419669 2 1 0 -0.135236 1.930148 -0.729428 3 6 0 1.156024 0.489156 0.202966 4 1 0 1.850422 1.148233 0.714568 5 6 0 -0.849751 0.295519 0.449083 6 1 0 -0.759502 0.359040 1.526994 7 6 0 -1.911974 -0.581425 -0.102178 8 1 0 -2.370557 -0.152630 -1.005190 9 1 0 -1.506192 -1.563796 -0.390198 10 1 0 -2.708868 -0.758538 0.631872 11 6 0 1.645267 -0.884513 -0.096502 12 1 0 1.637726 -1.518453 0.800853 13 1 0 1.041378 -1.391594 -0.863179 14 1 0 2.679287 -0.852907 -0.468817 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9747999 3.5174585 2.8780433 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.3559497522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003891 -0.002339 -0.001485 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.854044903604E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0046 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 7 0.001939917 0.000066175 0.006313013 2 1 0.000469864 -0.000124236 0.000809217 3 6 -0.006361791 -0.000010579 -0.005900018 4 1 -0.000231832 0.000188213 -0.000770233 5 6 0.004993662 -0.000908838 -0.000107516 6 1 0.000618317 -0.000095698 -0.000205780 7 6 -0.001204514 0.000572019 0.000233232 8 1 0.000113111 0.000156321 -0.000148108 9 1 0.000072406 -0.000271919 0.000004992 10 1 -0.000278848 0.000075605 0.000173379 11 6 -0.000383026 0.000653312 -0.000015541 12 1 -0.000081382 -0.000071360 -0.000067848 13 1 0.000322290 -0.000319710 -0.000368016 14 1 0.000011828 0.000090693 0.000049226 ------------------------------------------------------------------- Cartesian Forces: Max 0.006361791 RMS 0.001888012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009519681 RMS 0.001611918 Search for a saddle point. Step number 14 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11095 -0.00018 0.00188 0.01276 0.02029 Eigenvalues --- 0.02303 0.04433 0.04523 0.04593 0.04684 Eigenvalues --- 0.04760 0.08948 0.09416 0.09836 0.10884 Eigenvalues --- 0.11095 0.11646 0.11791 0.12696 0.13711 Eigenvalues --- 0.14092 0.15834 0.25502 0.25712 0.25983 Eigenvalues --- 0.26010 0.26160 0.27082 0.27605 0.27921 Eigenvalues --- 0.28196 0.38156 0.40464 0.42106 0.47806 Eigenvalues --- 0.77408 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 -0.53767 0.47284 0.40943 0.34236 0.24960 A1 D7 D13 R2 D20 1 0.17917 0.10154 0.10062 0.09332 -0.08815 RFO step: Lambda0=3.397605954D-05 Lambda=-3.82581848D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10247403 RMS(Int)= 0.03620099 Iteration 2 RMS(Cart)= 0.04599936 RMS(Int)= 0.00197590 Iteration 3 RMS(Cart)= 0.00206095 RMS(Int)= 0.00001250 Iteration 4 RMS(Cart)= 0.00000328 RMS(Int)= 0.00001222 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89986 -0.00027 0.00000 -0.00060 -0.00060 1.89926 R2 2.64406 -0.00952 0.00000 -0.02995 -0.02995 2.61411 R3 2.64504 0.00219 0.00000 0.01342 0.01342 2.65846 R4 2.05129 -0.00055 0.00000 0.00217 0.00217 2.05346 R5 2.81310 0.00009 0.00000 0.00408 0.00408 2.81718 R6 2.04761 0.00057 0.00000 -0.00239 -0.00239 2.04522 R7 2.80370 0.00055 0.00000 0.00287 0.00287 2.80658 R8 2.07835 -0.00007 0.00000 0.00010 0.00010 2.07845 R9 2.08099 -0.00018 0.00000 0.00040 0.00040 2.08139 R10 2.07461 -0.00026 0.00000 -0.00354 -0.00354 2.07106 R11 2.07628 -0.00005 0.00000 0.00015 0.00015 2.07643 R12 2.07836 -0.00033 0.00000 -0.00377 -0.00377 2.07459 R13 2.07768 0.00005 0.00000 0.00004 0.00004 2.07772 A1 2.19519 0.00095 0.00000 -0.00816 -0.00815 2.18704 A2 2.17614 0.00273 0.00000 0.00820 0.00820 2.18434 A3 1.62300 -0.00468 0.00000 -0.00173 -0.00173 1.62127 A4 2.11917 -0.00013 0.00000 -0.00449 -0.00450 2.11467 A5 2.10277 -0.00078 0.00000 0.01515 0.01514 2.11791 A6 2.03180 0.00095 0.00000 -0.00864 -0.00866 2.02315 A7 2.13857 0.00138 0.00000 0.01224 0.01220 2.15077 A8 2.09125 -0.00236 0.00000 -0.02848 -0.02852 2.06272 A9 2.05320 0.00098 0.00000 0.01654 0.01650 2.06969 A10 1.95320 0.00035 0.00000 -0.00122 -0.00123 1.95196 A11 1.93976 -0.00035 0.00000 -0.00518 -0.00518 1.93457 A12 1.94616 0.00015 0.00000 0.00803 0.00803 1.95420 A13 1.86158 0.00002 0.00000 -0.00251 -0.00252 1.85906 A14 1.88517 -0.00025 0.00000 -0.00004 -0.00005 1.88512 A15 1.87385 0.00005 0.00000 0.00065 0.00066 1.87451 A16 1.94536 -0.00024 0.00000 -0.00576 -0.00575 1.93961 A17 1.96625 -0.00016 0.00000 0.00603 0.00602 1.97228 A18 1.92910 0.00028 0.00000 0.00116 0.00115 1.93025 A19 1.87501 -0.00007 0.00000 -0.00253 -0.00253 1.87249 A20 1.87508 0.00004 0.00000 0.00096 0.00096 1.87604 A21 1.86878 0.00016 0.00000 0.00009 0.00007 1.86885 D1 0.38457 -0.00021 0.00000 -0.00251 -0.00249 0.38208 D2 -2.48943 -0.00057 0.00000 -0.01026 -0.01026 -2.49968 D3 -2.01928 0.00012 0.00000 -0.00583 -0.00583 -2.02511 D4 1.38990 -0.00024 0.00000 -0.01358 -0.01359 1.37631 D5 -1.50864 0.00053 0.00000 -0.00740 -0.00740 -1.51603 D6 1.65362 0.00047 0.00000 -0.02504 -0.02503 1.62859 D7 0.90730 -0.00086 0.00000 -0.01441 -0.01442 0.89288 D8 -2.21363 -0.00092 0.00000 -0.03205 -0.03205 -2.24568 D9 -2.05912 0.00010 0.00000 -0.05067 -0.05067 -2.10979 D10 0.05022 -0.00027 0.00000 -0.05384 -0.05385 -0.00363 D11 2.14006 0.00002 0.00000 -0.04890 -0.04890 2.09116 D12 1.33716 -0.00010 0.00000 -0.05844 -0.05843 1.27873 D13 -2.83668 -0.00047 0.00000 -0.06161 -0.06161 -2.89829 D14 -0.74685 -0.00018 0.00000 -0.05666 -0.05665 -0.80350 D15 -0.66714 0.00012 0.00000 -0.28976 -0.28976 -0.95690 D16 1.41212 0.00015 0.00000 -0.29725 -0.29723 1.11489 D17 -2.78095 0.00008 0.00000 -0.29453 -0.29453 -3.07548 D18 2.49412 0.00005 0.00000 -0.30653 -0.30653 2.18759 D19 -1.70980 0.00008 0.00000 -0.31401 -0.31401 -2.02381 D20 0.38030 0.00001 0.00000 -0.31130 -0.31130 0.06900 Item Value Threshold Converged? Maximum Force 0.009520 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.562820 0.001800 NO RMS Displacement 0.143502 0.001200 NO Predicted change in Energy=-2.453411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.305405 1.935048 0.297528 2 1 0 2.473317 1.376559 0.373927 3 6 0 4.453246 1.766785 1.051015 4 1 0 4.676201 0.818154 1.531839 5 6 0 4.030193 2.150554 -0.888772 6 1 0 4.808756 1.484505 -1.237419 7 6 0 3.710349 3.354582 -1.697330 8 1 0 2.642310 3.402064 -1.955682 9 1 0 3.938122 4.274928 -1.136778 10 1 0 4.286171 3.387424 -2.629250 11 6 0 5.257940 2.934860 1.509830 12 1 0 6.288025 2.879436 1.131399 13 1 0 4.841950 3.897063 1.183732 14 1 0 5.310240 2.961179 2.607750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005046 0.000000 3 C 1.383328 2.128578 0.000000 4 H 2.156399 2.550543 1.086647 0.000000 5 C 1.406794 2.148800 2.022135 2.837600 0.000000 6 H 2.195248 2.839430 2.333024 2.851382 1.082283 7 C 2.481635 3.119764 3.259815 4.218278 1.485176 8 H 2.769257 3.091651 3.872190 4.793339 2.151927 9 H 2.816487 3.581679 3.367873 4.428946 2.140781 10 H 3.411352 4.043400 4.024765 4.905907 2.150496 11 C 2.506331 3.387138 1.490786 2.195302 2.806384 12 H 3.237783 4.169461 2.147293 2.647114 3.116115 13 H 2.644963 3.552344 2.169513 3.102955 2.829225 14 H 3.226366 3.943237 2.141130 2.480353 3.810683 6 7 8 9 10 6 H 0.000000 7 C 2.217026 0.000000 8 H 2.981011 1.099868 0.000000 9 H 2.924823 1.101423 1.763979 0.000000 10 H 2.414827 1.095958 1.776567 1.770953 0.000000 11 C 3.138897 3.585677 4.366872 3.246881 4.275644 12 H 3.121757 3.856408 4.805669 3.551629 4.290449 13 H 3.418115 3.142502 3.865146 2.518820 3.886831 14 H 4.149382 4.609569 5.304445 4.198825 5.353183 11 12 13 14 11 C 0.000000 12 H 1.098798 0.000000 13 H 1.097826 1.769022 0.000000 14 H 1.099480 1.772669 1.767202 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 -0.002308 0.977002 -0.411295 2 1 0 -0.146747 1.924296 -0.714425 3 6 0 1.147985 0.495819 0.187775 4 1 0 1.842907 1.164312 0.688775 5 6 0 -0.841755 0.271694 0.470146 6 1 0 -0.739452 0.312504 1.546811 7 6 0 -1.917524 -0.572079 -0.109952 8 1 0 -2.566452 0.001301 -0.788066 9 1 0 -1.491909 -1.395174 -0.705352 10 1 0 -2.549443 -1.020779 0.664949 11 6 0 1.655171 -0.876670 -0.097671 12 1 0 1.713891 -1.476338 0.821190 13 1 0 1.024631 -1.428075 -0.807315 14 1 0 2.665473 -0.833649 -0.529291 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0729249 3.5044965 2.8822059 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4232221796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.011934 -0.004653 -0.003149 Ang= -1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.854850567877E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0046 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 7 -0.002938259 0.000625102 -0.004463190 2 1 -0.000359401 0.000104569 -0.000665775 3 6 0.005089817 -0.001165932 0.003380122 4 1 0.000485156 -0.000088009 0.000332772 5 6 -0.002608969 0.000083330 0.001664152 6 1 -0.000176601 0.000268406 0.000478527 7 6 0.000826414 0.000717392 0.000643384 8 1 0.000133173 -0.000365011 0.000130507 9 1 0.000029303 0.000236805 -0.000503453 10 1 -0.000017795 -0.000208241 -0.000268090 11 6 -0.000091836 -0.000201651 -0.000162606 12 1 0.000054436 -0.000012762 0.000035574 13 1 -0.000338256 0.000083060 -0.000591443 14 1 -0.000087182 -0.000077057 -0.000010481 ------------------------------------------------------------------- Cartesian Forces: Max 0.005089817 RMS 0.001390938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006045090 RMS 0.001039448 Search for a saddle point. Step number 15 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11093 -0.00014 0.00186 0.01276 0.02029 Eigenvalues --- 0.02306 0.04433 0.04523 0.04593 0.04685 Eigenvalues --- 0.04759 0.08969 0.09438 0.09842 0.10886 Eigenvalues --- 0.11095 0.11648 0.11797 0.12696 0.13712 Eigenvalues --- 0.14100 0.15865 0.25504 0.25712 0.25984 Eigenvalues --- 0.26010 0.26160 0.27084 0.27606 0.27924 Eigenvalues --- 0.28196 0.38260 0.40480 0.42127 0.47817 Eigenvalues --- 0.77419 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 0.53800 -0.47115 -0.41109 -0.34071 -0.25084 A1 D13 D7 R2 D20 1 -0.18110 -0.10047 -0.10023 -0.09293 0.08918 RFO step: Lambda0=4.118287341D-07 Lambda=-3.17605354D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09125883 RMS(Int)= 0.06502237 Iteration 2 RMS(Cart)= 0.08484983 RMS(Int)= 0.00673542 Iteration 3 RMS(Cart)= 0.00699087 RMS(Int)= 0.00002947 Iteration 4 RMS(Cart)= 0.00003479 RMS(Int)= 0.00000677 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89926 0.00019 0.00000 -0.00029 -0.00029 1.89897 R2 2.61411 0.00605 0.00000 0.00783 0.00783 2.62194 R3 2.65846 -0.00263 0.00000 -0.00473 -0.00473 2.65372 R4 2.05346 0.00032 0.00000 -0.00066 -0.00066 2.05280 R5 2.81718 -0.00064 0.00000 -0.00096 -0.00096 2.81622 R6 2.04522 -0.00045 0.00000 0.00139 0.00139 2.04661 R7 2.80658 0.00010 0.00000 -0.00036 -0.00036 2.80621 R8 2.07845 -0.00018 0.00000 -0.00097 -0.00097 2.07748 R9 2.08139 -0.00005 0.00000 -0.00077 -0.00077 2.08061 R10 2.07106 0.00021 0.00000 0.00275 0.00275 2.07381 R11 2.07643 0.00004 0.00000 -0.00006 -0.00006 2.07637 R12 2.07459 0.00038 0.00000 0.00137 0.00137 2.07596 R13 2.07772 -0.00002 0.00000 -0.00030 -0.00030 2.07741 A1 2.18704 0.00082 0.00000 0.00517 0.00516 2.19221 A2 2.18434 -0.00011 0.00000 0.00238 0.00236 2.18670 A3 1.62127 -0.00043 0.00000 -0.00092 -0.00093 1.62034 A4 2.11467 0.00136 0.00000 0.00058 0.00058 2.11525 A5 2.11791 -0.00188 0.00000 -0.00400 -0.00400 2.11391 A6 2.02315 0.00050 0.00000 0.00263 0.00263 2.02578 A7 2.15077 -0.00103 0.00000 -0.00382 -0.00382 2.14694 A8 2.06272 0.00156 0.00000 0.01311 0.01311 2.07583 A9 2.06969 -0.00052 0.00000 -0.00928 -0.00928 2.06041 A10 1.95196 -0.00066 0.00000 0.00722 0.00722 1.95918 A11 1.93457 0.00097 0.00000 0.00043 0.00041 1.93498 A12 1.95420 -0.00026 0.00000 -0.00851 -0.00851 1.94569 A13 1.85906 0.00003 0.00000 0.00308 0.00306 1.86212 A14 1.88512 0.00012 0.00000 -0.00203 -0.00202 1.88310 A15 1.87451 -0.00020 0.00000 0.00006 0.00004 1.87455 A16 1.93961 0.00015 0.00000 0.00196 0.00196 1.94157 A17 1.97228 -0.00071 0.00000 -0.00309 -0.00309 1.96919 A18 1.93025 0.00001 0.00000 0.00024 0.00024 1.93049 A19 1.87249 0.00016 0.00000 0.00028 0.00028 1.87277 A20 1.87604 0.00005 0.00000 -0.00035 -0.00035 1.87570 A21 1.86885 0.00040 0.00000 0.00102 0.00102 1.86987 D1 0.38208 -0.00029 0.00000 0.00628 0.00628 0.38836 D2 -2.49968 -0.00028 0.00000 0.00954 0.00955 -2.49014 D3 -2.02511 -0.00035 0.00000 -0.00071 -0.00071 -2.02583 D4 1.37631 -0.00034 0.00000 0.00256 0.00255 1.37886 D5 -1.51603 -0.00029 0.00000 0.00275 0.00276 -1.51328 D6 1.62859 -0.00014 0.00000 -0.00111 -0.00111 1.62748 D7 0.89288 0.00037 0.00000 0.01151 0.01151 0.90439 D8 -2.24568 0.00052 0.00000 0.00764 0.00764 -2.23804 D9 -2.10979 0.00006 0.00000 0.03753 0.03753 -2.07226 D10 -0.00363 -0.00013 0.00000 0.03715 0.03715 0.03352 D11 2.09116 -0.00010 0.00000 0.03653 0.03653 2.12769 D12 1.27873 -0.00007 0.00000 0.04086 0.04087 1.31960 D13 -2.89829 -0.00027 0.00000 0.04048 0.04048 -2.85781 D14 -0.80350 -0.00023 0.00000 0.03987 0.03987 -0.76363 D15 -0.95690 -0.00021 0.00000 0.38902 0.38901 -0.56789 D16 1.11489 0.00005 0.00000 0.39790 0.39791 1.51280 D17 -3.07548 0.00029 0.00000 0.39256 0.39257 -2.68292 D18 2.18759 -0.00006 0.00000 0.38533 0.38532 2.57291 D19 -2.02381 0.00019 0.00000 0.39422 0.39422 -1.62959 D20 0.06900 0.00043 0.00000 0.38887 0.38888 0.45788 Item Value Threshold Converged? Maximum Force 0.006045 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.635599 0.001800 NO RMS Displacement 0.171867 0.001200 NO Predicted change in Energy=-3.015036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.318963 1.893030 0.267357 2 1 0 2.503134 1.308448 0.317307 3 6 0 4.459249 1.756739 1.045978 4 1 0 4.708171 0.810781 1.518462 5 6 0 4.060230 2.153632 -0.896532 6 1 0 4.864576 1.514496 -1.239255 7 6 0 3.733460 3.357665 -1.701954 8 1 0 2.662843 3.604759 -1.665787 9 1 0 4.274467 4.239759 -1.325852 10 1 0 4.013522 3.225057 -2.754710 11 6 0 5.202264 2.950694 1.539262 12 1 0 6.230897 2.966938 1.153339 13 1 0 4.728750 3.897962 1.247228 14 1 0 5.261698 2.943183 2.636949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004892 0.000000 3 C 1.387471 2.135020 0.000000 4 H 2.160191 2.559811 1.086296 0.000000 5 C 1.404289 2.147624 2.022396 2.838181 0.000000 6 H 2.191366 2.835798 2.333508 2.850382 1.083017 7 C 2.489005 3.128962 3.262033 4.219924 1.484984 8 H 2.664124 3.038291 3.741112 4.704160 2.156435 9 H 2.993065 3.798707 3.438766 4.476171 2.140593 10 H 3.374848 3.923258 4.098763 4.956941 2.145450 11 C 2.506635 3.387543 1.490279 2.196312 2.805823 12 H 3.227631 4.164824 2.148220 2.664774 3.094388 13 H 2.639583 3.538885 2.167480 3.099141 2.843469 14 H 3.239137 3.957622 2.140739 2.470737 3.814761 6 7 8 9 10 6 H 0.000000 7 C 2.211512 0.000000 8 H 3.065739 1.099356 0.000000 9 H 2.789764 1.101013 1.765251 0.000000 10 H 2.438629 1.097413 1.776024 1.771820 0.000000 11 C 3.145926 3.581688 4.141111 3.275878 4.463919 12 H 3.114631 3.813471 4.591873 3.405009 4.500692 13 H 3.447021 3.159145 3.583238 2.635136 4.120663 14 H 4.150158 4.618807 5.070036 4.284802 5.541424 11 12 13 14 11 C 0.000000 12 H 1.098766 0.000000 13 H 1.098552 1.769765 0.000000 14 H 1.099321 1.772289 1.768321 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.002472 0.981277 -0.413104 2 1 0 -0.138946 1.927025 -0.721924 3 6 0 1.150675 0.492805 0.193610 4 1 0 1.845768 1.156866 0.699483 5 6 0 -0.842467 0.278358 0.460973 6 1 0 -0.748880 0.327416 1.538823 7 6 0 -1.917387 -0.573264 -0.108645 8 1 0 -2.315563 -0.167309 -1.049517 9 1 0 -1.539871 -1.582593 -0.334405 10 1 0 -2.754970 -0.685095 0.591544 11 6 0 1.651093 -0.880386 -0.097697 12 1 0 1.666029 -1.499547 0.809883 13 1 0 1.039821 -1.407581 -0.842834 14 1 0 2.677831 -0.843206 -0.488763 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0393962 3.5085663 2.8797401 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.3950291703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.012112 0.004675 0.003129 Ang= 1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.852394645923E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0046 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 7 -0.001357498 0.000986544 -0.001604110 2 1 -0.000071483 0.000017953 -0.000390651 3 6 0.002001978 -0.000814146 0.000999035 4 1 0.000340442 -0.000018904 0.000037883 5 6 -0.001133786 -0.000665981 0.000857437 6 1 0.000146152 0.000260986 0.000431248 7 6 0.000446250 0.000423101 0.000595413 8 1 0.000065483 -0.000178129 0.000025810 9 1 0.000026541 0.000034424 -0.000158948 10 1 -0.000082128 -0.000042329 -0.000054115 11 6 -0.000163506 0.000079168 -0.000254338 12 1 0.000034048 -0.000037495 0.000034319 13 1 -0.000169890 -0.000030454 -0.000516590 14 1 -0.000082602 -0.000014738 -0.000002392 ------------------------------------------------------------------- Cartesian Forces: Max 0.002001978 RMS 0.000603295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001860560 RMS 0.000562139 Search for a saddle point. Step number 16 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11034 0.00017 0.00159 0.01278 0.02029 Eigenvalues --- 0.02343 0.04430 0.04522 0.04594 0.04679 Eigenvalues --- 0.04746 0.08979 0.09444 0.09841 0.10886 Eigenvalues --- 0.11096 0.11650 0.11803 0.12696 0.13714 Eigenvalues --- 0.14105 0.15886 0.25509 0.25712 0.25985 Eigenvalues --- 0.26010 0.26160 0.27084 0.27607 0.27928 Eigenvalues --- 0.28196 0.38460 0.40519 0.42153 0.47846 Eigenvalues --- 0.77351 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 -0.53614 0.47177 0.41216 0.34138 0.24852 A1 D7 D13 R2 D20 1 0.18189 0.10071 0.09786 0.09183 -0.08808 RFO step: Lambda0=2.821369872D-06 Lambda=-8.33577754D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04953730 RMS(Int)= 0.00221284 Iteration 2 RMS(Cart)= 0.00230021 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89897 0.00003 0.00000 0.00039 0.00039 1.89936 R2 2.62194 0.00186 0.00000 0.00572 0.00572 2.62766 R3 2.65372 -0.00172 0.00000 -0.00387 -0.00387 2.64985 R4 2.05280 0.00011 0.00000 -0.00056 -0.00056 2.05224 R5 2.81622 -0.00044 0.00000 -0.00056 -0.00056 2.81566 R6 2.04661 -0.00018 0.00000 0.00044 0.00044 2.04705 R7 2.80621 -0.00013 0.00000 -0.00043 -0.00043 2.80578 R8 2.07748 -0.00010 0.00000 -0.00018 -0.00018 2.07731 R9 2.08061 -0.00001 0.00000 -0.00036 -0.00036 2.08026 R10 2.07381 0.00004 0.00000 0.00113 0.00113 2.07494 R11 2.07637 0.00002 0.00000 -0.00013 -0.00013 2.07624 R12 2.07596 0.00018 0.00000 0.00049 0.00049 2.07645 R13 2.07741 -0.00001 0.00000 0.00024 0.00024 2.07766 A1 2.19221 0.00098 0.00000 0.00216 0.00216 2.19437 A2 2.18670 0.00056 0.00000 -0.00313 -0.00313 2.18357 A3 1.62034 -0.00158 0.00000 0.00065 0.00065 1.62099 A4 2.11525 0.00108 0.00000 0.00249 0.00248 2.11773 A5 2.11391 -0.00179 0.00000 -0.00345 -0.00345 2.11046 A6 2.02578 0.00071 0.00000 0.00016 0.00016 2.02594 A7 2.14694 -0.00017 0.00000 -0.00272 -0.00272 2.14423 A8 2.07583 0.00002 0.00000 0.00587 0.00587 2.08170 A9 2.06041 0.00015 0.00000 -0.00316 -0.00316 2.05725 A10 1.95918 -0.00025 0.00000 0.00060 0.00060 1.95978 A11 1.93498 0.00026 0.00000 0.00096 0.00096 1.93595 A12 1.94569 -0.00002 0.00000 -0.00187 -0.00187 1.94382 A13 1.86212 0.00007 0.00000 0.00173 0.00173 1.86385 A14 1.88310 0.00002 0.00000 -0.00088 -0.00088 1.88222 A15 1.87455 -0.00006 0.00000 -0.00048 -0.00048 1.87407 A16 1.94157 0.00006 0.00000 0.00023 0.00023 1.94180 A17 1.96919 -0.00057 0.00000 0.00017 0.00017 1.96936 A18 1.93049 0.00008 0.00000 -0.00088 -0.00089 1.92961 A19 1.87277 0.00011 0.00000 0.00061 0.00061 1.87337 A20 1.87570 0.00004 0.00000 0.00030 0.00030 1.87600 A21 1.86987 0.00032 0.00000 -0.00039 -0.00039 1.86948 D1 0.38836 -0.00030 0.00000 -0.00156 -0.00156 0.38680 D2 -2.49014 -0.00040 0.00000 0.00207 0.00207 -2.48807 D3 -2.02583 -0.00023 0.00000 0.00054 0.00054 -2.02529 D4 1.37886 -0.00032 0.00000 0.00416 0.00416 1.38302 D5 -1.51328 -0.00017 0.00000 -0.00232 -0.00231 -1.51559 D6 1.62748 0.00021 0.00000 0.00071 0.00071 1.62819 D7 0.90439 0.00002 0.00000 -0.00107 -0.00107 0.90332 D8 -2.23804 0.00040 0.00000 0.00195 0.00195 -2.23609 D9 -2.07226 0.00006 0.00000 -0.02920 -0.02920 -2.10146 D10 0.03352 -0.00016 0.00000 -0.02814 -0.02814 0.00538 D11 2.12769 -0.00008 0.00000 -0.02915 -0.02915 2.09854 D12 1.31960 -0.00011 0.00000 -0.02613 -0.02613 1.29347 D13 -2.85781 -0.00033 0.00000 -0.02506 -0.02506 -2.88287 D14 -0.76363 -0.00025 0.00000 -0.02607 -0.02608 -0.78971 D15 -0.56789 -0.00023 0.00000 0.10626 0.10626 -0.46163 D16 1.51280 -0.00013 0.00000 0.10952 0.10952 1.62231 D17 -2.68292 -0.00005 0.00000 0.10831 0.10831 -2.57461 D18 2.57291 0.00013 0.00000 0.10913 0.10913 2.68204 D19 -1.62959 0.00023 0.00000 0.11239 0.11239 -1.51720 D20 0.45788 0.00031 0.00000 0.11118 0.11118 0.56907 Item Value Threshold Converged? Maximum Force 0.001861 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.176189 0.001800 NO RMS Displacement 0.049560 0.001200 NO Predicted change in Energy=-4.346168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.324973 1.881348 0.259952 2 1 0 2.514691 1.288087 0.301298 3 6 0 4.466877 1.751905 1.042755 4 1 0 4.726635 0.807018 1.510841 5 6 0 4.064946 2.156259 -0.898991 6 1 0 4.877091 1.526241 -1.240947 7 6 0 3.735380 3.360791 -1.702100 8 1 0 2.685450 3.664935 -1.585816 9 1 0 4.351238 4.219502 -1.393634 10 1 0 3.920287 3.191835 -2.771163 11 6 0 5.189508 2.953287 1.547270 12 1 0 6.227965 2.973131 1.189005 13 1 0 4.718030 3.896059 1.236999 14 1 0 5.219152 2.952746 2.646320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005100 0.000000 3 C 1.390497 2.139140 0.000000 4 H 2.164154 2.566538 1.085997 0.000000 5 C 1.402243 2.144227 2.023717 2.839995 0.000000 6 H 2.188120 2.831285 2.331201 2.848203 1.083253 7 C 2.491352 3.130462 3.264634 4.222243 1.484755 8 H 2.645190 3.039698 3.707094 4.682244 2.156581 9 H 3.042126 3.852128 3.469639 4.496882 2.140935 10 H 3.355508 3.878141 4.113166 4.967203 2.144382 11 C 2.506538 3.388213 1.489983 2.195916 2.807861 12 H 3.237668 4.173224 2.148072 2.655111 3.115390 13 H 2.637099 3.540023 2.167535 3.101168 2.831232 14 H 3.229638 3.947699 2.139943 2.477102 3.812586 6 7 8 9 10 6 H 0.000000 7 C 2.209466 0.000000 8 H 3.081596 1.099263 0.000000 9 H 2.748361 1.100825 1.766162 0.000000 10 H 2.455858 1.098013 1.775864 1.771837 0.000000 11 C 3.147733 3.583149 4.073448 3.309821 4.507404 12 H 3.134170 3.836894 4.552761 3.427181 4.588697 13 H 3.432427 3.144903 3.486127 2.675702 4.147010 14 H 4.154849 4.612682 4.983756 4.321940 5.576140 11 12 13 14 11 C 0.000000 12 H 1.098699 0.000000 13 H 1.098809 1.770312 0.000000 14 H 1.099449 1.772536 1.768374 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.003383 0.981052 -0.414654 2 1 0 -0.139389 1.926487 -0.724483 3 6 0 1.152222 0.491832 0.197159 4 1 0 1.847433 1.153937 0.704790 5 6 0 -0.843727 0.281240 0.456525 6 1 0 -0.750589 0.332913 1.534529 7 6 0 -1.918394 -0.574271 -0.107114 8 1 0 -2.243257 -0.234943 -1.100944 9 1 0 -1.573659 -1.613301 -0.222825 10 1 0 -2.800055 -0.592230 0.547090 11 6 0 1.651626 -0.880594 -0.097950 12 1 0 1.691252 -1.494390 0.812448 13 1 0 1.025598 -1.414808 -0.826020 14 1 0 2.668625 -0.840274 -0.513734 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0392893 3.5047710 2.8764923 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.3737050926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004184 0.000688 0.000623 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.851890429866E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0046 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 7 -0.000499429 0.000490242 0.000805582 2 1 0.000092729 0.000023443 0.000048364 3 6 -0.000260176 -0.000397154 -0.000510781 4 1 0.000083862 -0.000044421 -0.000218239 5 6 0.000478196 -0.000711225 0.000045561 6 1 0.000355032 0.000225460 0.000128323 7 6 0.000089300 0.000483262 0.000536695 8 1 0.000049978 -0.000058795 -0.000080108 9 1 -0.000005744 -0.000008111 -0.000072031 10 1 -0.000072253 -0.000045983 0.000064351 11 6 -0.000182891 0.000158560 -0.000260594 12 1 -0.000005207 -0.000027550 -0.000006193 13 1 -0.000089643 -0.000099736 -0.000488995 14 1 -0.000033753 0.000012008 0.000008064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805582 RMS 0.000291448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059389 RMS 0.000497267 Search for a saddle point. Step number 17 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10981 0.00025 0.00113 0.01269 0.02029 Eigenvalues --- 0.02288 0.04422 0.04523 0.04593 0.04671 Eigenvalues --- 0.04735 0.08988 0.09442 0.09842 0.10886 Eigenvalues --- 0.11095 0.11651 0.11812 0.12694 0.13714 Eigenvalues --- 0.14108 0.15890 0.25498 0.25712 0.25985 Eigenvalues --- 0.26010 0.26160 0.27084 0.27607 0.27929 Eigenvalues --- 0.28194 0.38543 0.40446 0.42174 0.47864 Eigenvalues --- 0.77104 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 0.53514 -0.47454 -0.41194 -0.34349 -0.24959 A1 D7 R2 D13 D20 1 -0.18044 -0.10039 -0.09296 -0.08779 0.08221 RFO step: Lambda0=2.875809279D-06 Lambda=-7.06185359D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05615807 RMS(Int)= 0.00229635 Iteration 2 RMS(Cart)= 0.00240990 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89936 -0.00009 0.00000 0.00033 0.00033 1.89969 R2 2.62766 -0.00119 0.00000 -0.00314 -0.00314 2.62452 R3 2.64985 -0.00007 0.00000 0.00243 0.00243 2.65228 R4 2.05224 -0.00004 0.00000 0.00019 0.00019 2.05243 R5 2.81566 -0.00037 0.00000 0.00000 0.00000 2.81566 R6 2.04705 0.00009 0.00000 0.00021 0.00021 2.04726 R7 2.80578 0.00004 0.00000 0.00042 0.00042 2.80620 R8 2.07731 -0.00007 0.00000 -0.00041 -0.00041 2.07689 R9 2.08026 -0.00003 0.00000 -0.00047 -0.00047 2.07978 R10 2.07494 -0.00007 0.00000 0.00088 0.00088 2.07582 R11 2.07624 0.00000 0.00000 -0.00027 -0.00027 2.07597 R12 2.07645 0.00009 0.00000 -0.00005 -0.00005 2.07640 R13 2.07766 0.00001 0.00000 0.00045 0.00045 2.07811 A1 2.19437 0.00080 0.00000 -0.00252 -0.00253 2.19184 A2 2.18357 0.00113 0.00000 -0.00173 -0.00174 2.18183 A3 1.62099 -0.00206 0.00000 0.00002 0.00001 1.62100 A4 2.11773 0.00062 0.00000 -0.00055 -0.00055 2.11718 A5 2.11046 -0.00152 0.00000 0.00077 0.00077 2.11124 A6 2.02594 0.00092 0.00000 0.00009 0.00009 2.02603 A7 2.14423 0.00039 0.00000 0.00173 0.00173 2.14596 A8 2.08170 -0.00060 0.00000 -0.00020 -0.00020 2.08150 A9 2.05725 0.00021 0.00000 -0.00154 -0.00154 2.05571 A10 1.95978 0.00001 0.00000 0.00295 0.00295 1.96273 A11 1.93595 0.00011 0.00000 0.00016 0.00015 1.93610 A12 1.94382 -0.00009 0.00000 -0.00264 -0.00264 1.94117 A13 1.86385 0.00001 0.00000 0.00149 0.00149 1.86533 A14 1.88222 -0.00004 0.00000 -0.00172 -0.00172 1.88050 A15 1.87407 0.00000 0.00000 -0.00024 -0.00024 1.87383 A16 1.94180 0.00000 0.00000 -0.00150 -0.00150 1.94030 A17 1.96936 -0.00053 0.00000 0.00124 0.00124 1.97059 A18 1.92961 0.00016 0.00000 -0.00036 -0.00036 1.92925 A19 1.87337 0.00008 0.00000 0.00052 0.00052 1.87389 A20 1.87600 0.00003 0.00000 0.00093 0.00093 1.87693 A21 1.86948 0.00029 0.00000 -0.00078 -0.00078 1.86870 D1 0.38680 -0.00017 0.00000 -0.00300 -0.00300 0.38380 D2 -2.48807 -0.00041 0.00000 -0.00444 -0.00444 -2.49251 D3 -2.02529 -0.00025 0.00000 0.00182 0.00182 -2.02347 D4 1.38302 -0.00048 0.00000 0.00038 0.00038 1.38340 D5 -1.51559 -0.00004 0.00000 0.00137 0.00136 -1.51423 D6 1.62819 0.00031 0.00000 0.00439 0.00439 1.63258 D7 0.90332 -0.00016 0.00000 -0.00391 -0.00391 0.89940 D8 -2.23609 0.00019 0.00000 -0.00089 -0.00089 -2.23697 D9 -2.10146 0.00011 0.00000 -0.07299 -0.07299 -2.17446 D10 0.00538 -0.00015 0.00000 -0.07254 -0.07254 -0.06716 D11 2.09854 -0.00003 0.00000 -0.07295 -0.07295 2.02559 D12 1.29347 -0.00009 0.00000 -0.07426 -0.07426 1.21920 D13 -2.88287 -0.00036 0.00000 -0.07381 -0.07381 -2.95668 D14 -0.78971 -0.00024 0.00000 -0.07422 -0.07422 -0.86393 D15 -0.46163 -0.00023 0.00000 0.10490 0.10490 -0.35673 D16 1.62231 -0.00013 0.00000 0.10887 0.10888 1.73119 D17 -2.57461 -0.00011 0.00000 0.10693 0.10693 -2.46768 D18 2.68204 0.00011 0.00000 0.10777 0.10777 2.78981 D19 -1.51720 0.00021 0.00000 0.11174 0.11174 -1.40546 D20 0.56907 0.00022 0.00000 0.10980 0.10980 0.67886 Item Value Threshold Converged? Maximum Force 0.002059 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.193804 0.001800 NO RMS Displacement 0.056177 0.001200 NO Predicted change in Energy=-3.750233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.333328 1.868587 0.253777 2 1 0 2.532864 1.261418 0.288129 3 6 0 4.473325 1.748050 1.037835 4 1 0 4.743844 0.802564 1.498794 5 6 0 4.073562 2.160479 -0.902398 6 1 0 4.896849 1.545751 -1.245890 7 6 0 3.730357 3.365824 -1.698955 8 1 0 2.708201 3.720096 -1.505083 9 1 0 4.407991 4.199953 -1.461668 10 1 0 3.817730 3.168741 -2.776069 11 6 0 5.180390 2.954109 1.553137 12 1 0 6.238701 2.949670 1.258552 13 1 0 4.742779 3.894242 1.189861 14 1 0 5.142304 2.983659 2.651767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005274 0.000000 3 C 1.388837 2.136413 0.000000 4 H 2.162413 2.562166 1.086098 0.000000 5 C 1.403527 2.144625 2.023466 2.838827 0.000000 6 H 2.190393 2.832399 2.331458 2.847635 1.083365 7 C 2.492492 3.132255 3.264846 4.221737 1.484975 8 H 2.629156 3.048188 3.670294 4.656084 2.158667 9 H 3.087544 3.900369 3.501945 4.518782 2.141047 10 H 3.332419 3.831197 4.122382 4.973021 2.143055 11 C 2.505661 3.387454 1.489985 2.196058 2.807948 12 H 3.258758 4.186304 2.146895 2.627237 3.159170 13 H 2.639334 3.553675 2.168376 3.107075 2.798452 14 H 3.204081 3.919448 2.139868 2.499058 3.801568 6 7 8 9 10 6 H 0.000000 7 C 2.208764 0.000000 8 H 3.095987 1.099044 0.000000 9 H 2.707459 1.100575 1.766758 0.000000 10 H 2.477911 1.098476 1.774951 1.771851 0.000000 11 C 3.146176 3.584441 4.006391 3.352280 4.543670 12 H 3.169193 3.900234 4.549249 3.509174 4.710335 13 H 3.387038 3.106362 3.381207 2.690010 4.136505 14 H 4.161677 4.590036 4.873048 4.351889 5.590184 11 12 13 14 11 C 0.000000 12 H 1.098554 0.000000 13 H 1.098782 1.770512 0.000000 14 H 1.099687 1.773214 1.768035 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.004988 0.980791 -0.414925 2 1 0 -0.136301 1.928017 -0.720502 3 6 0 1.151864 0.491521 0.196759 4 1 0 1.846015 1.153554 0.706146 5 6 0 -0.843756 0.280758 0.456554 6 1 0 -0.750406 0.328392 1.534838 7 6 0 -1.919365 -0.573307 -0.108061 8 1 0 -2.172258 -0.300965 -1.142359 9 1 0 -1.615340 -1.630972 -0.121398 10 1 0 -2.837767 -0.503748 0.490562 11 6 0 1.651845 -0.880823 -0.097770 12 1 0 1.760445 -1.469677 0.823250 13 1 0 0.988524 -1.442581 -0.769897 14 1 0 2.638645 -0.836455 -0.581059 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0430233 3.5029010 2.8756684 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.3702884842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.004070 -0.000032 0.000560 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.851512463725E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0046 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 7 -0.001108620 0.000649467 -0.000700065 2 1 0.000010517 0.000071232 -0.000093032 3 6 0.001005629 -0.000515929 0.000220390 4 1 0.000171179 -0.000022251 0.000026993 5 6 -0.000171346 -0.000636894 0.000517452 6 1 0.000156661 0.000162490 0.000237646 7 6 0.000304056 0.000413611 0.000497148 8 1 0.000022848 -0.000132765 -0.000042294 9 1 -0.000054358 0.000043558 -0.000050884 10 1 -0.000035232 -0.000052905 0.000079216 11 6 -0.000181203 0.000132327 -0.000237583 12 1 -0.000006985 0.000020773 -0.000035767 13 1 -0.000119214 -0.000090687 -0.000417735 14 1 0.000006070 -0.000042025 -0.000001484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108620 RMS 0.000351093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001972033 RMS 0.000472959 Search for a saddle point. Step number 18 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10977 0.00014 0.00088 0.01259 0.02029 Eigenvalues --- 0.02229 0.04414 0.04526 0.04592 0.04671 Eigenvalues --- 0.04732 0.08999 0.09438 0.09845 0.10886 Eigenvalues --- 0.11095 0.11650 0.11816 0.12696 0.13713 Eigenvalues --- 0.14118 0.15893 0.25480 0.25712 0.25984 Eigenvalues --- 0.26010 0.26160 0.27084 0.27606 0.27929 Eigenvalues --- 0.28193 0.38527 0.40315 0.42187 0.47870 Eigenvalues --- 0.76921 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 -0.53510 0.47613 0.41169 0.34547 0.25483 A1 D7 R2 D20 D1 1 0.17834 0.09803 0.09334 -0.08295 -0.07759 RFO step: Lambda0=4.596927304D-06 Lambda=-6.22769323D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06323911 RMS(Int)= 0.00293002 Iteration 2 RMS(Cart)= 0.00305407 RMS(Int)= 0.00001213 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00001113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89969 -0.00005 0.00000 0.00037 0.00037 1.90007 R2 2.62452 0.00051 0.00000 -0.00143 -0.00143 2.62309 R3 2.65228 -0.00094 0.00000 0.00073 0.00073 2.65301 R4 2.05243 0.00007 0.00000 -0.00025 -0.00025 2.05218 R5 2.81566 -0.00037 0.00000 0.00027 0.00027 2.81593 R6 2.04726 -0.00005 0.00000 -0.00047 -0.00047 2.04679 R7 2.80620 -0.00009 0.00000 0.00005 0.00005 2.80624 R8 2.07689 -0.00007 0.00000 0.00028 0.00028 2.07717 R9 2.07978 -0.00001 0.00000 0.00008 0.00008 2.07986 R10 2.07582 -0.00007 0.00000 -0.00083 -0.00083 2.07499 R11 2.07597 0.00000 0.00000 -0.00024 -0.00024 2.07573 R12 2.07640 0.00011 0.00000 -0.00023 -0.00023 2.07617 R13 2.07811 0.00000 0.00000 0.00049 0.00049 2.07859 A1 2.19184 0.00093 0.00000 -0.00334 -0.00335 2.18849 A2 2.18183 0.00096 0.00000 -0.00498 -0.00500 2.17684 A3 1.62100 -0.00197 0.00000 0.00142 0.00141 1.62241 A4 2.11718 0.00084 0.00000 0.00313 0.00313 2.12031 A5 2.11124 -0.00153 0.00000 -0.00209 -0.00209 2.10914 A6 2.02603 0.00071 0.00000 -0.00050 -0.00050 2.02553 A7 2.14596 0.00012 0.00000 0.00119 0.00115 2.14711 A8 2.08150 -0.00037 0.00000 -0.00479 -0.00483 2.07667 A9 2.05571 0.00025 0.00000 0.00352 0.00348 2.05919 A10 1.96273 -0.00012 0.00000 -0.00297 -0.00297 1.95975 A11 1.93610 0.00019 0.00000 0.00081 0.00081 1.93691 A12 1.94117 -0.00010 0.00000 0.00261 0.00261 1.94378 A13 1.86533 0.00002 0.00000 -0.00034 -0.00034 1.86499 A14 1.88050 0.00001 0.00000 0.00000 0.00000 1.88050 A15 1.87383 0.00001 0.00000 -0.00011 -0.00012 1.87371 A16 1.94030 0.00006 0.00000 -0.00128 -0.00128 1.93902 A17 1.97059 -0.00052 0.00000 0.00115 0.00115 1.97175 A18 1.92925 0.00010 0.00000 -0.00080 -0.00080 1.92845 A19 1.87389 0.00008 0.00000 0.00075 0.00075 1.87464 A20 1.87693 0.00003 0.00000 0.00082 0.00082 1.87775 A21 1.86870 0.00029 0.00000 -0.00058 -0.00058 1.86811 D1 0.38380 -0.00021 0.00000 -0.00971 -0.00971 0.37410 D2 -2.49251 -0.00036 0.00000 -0.01206 -0.01206 -2.50457 D3 -2.02347 -0.00024 0.00000 -0.00091 -0.00091 -2.02438 D4 1.38340 -0.00040 0.00000 -0.00326 -0.00326 1.38014 D5 -1.51423 -0.00008 0.00000 -0.00866 -0.00866 -1.52289 D6 1.63258 0.00027 0.00000 0.00913 0.00912 1.64170 D7 0.89940 -0.00005 0.00000 -0.01637 -0.01636 0.88305 D8 -2.23697 0.00029 0.00000 0.00142 0.00142 -2.23555 D9 -2.17446 0.00016 0.00000 -0.07181 -0.07181 -2.24627 D10 -0.06716 -0.00007 0.00000 -0.07096 -0.07096 -0.13812 D11 2.02559 0.00002 0.00000 -0.07149 -0.07149 1.95410 D12 1.21920 -0.00004 0.00000 -0.07460 -0.07460 1.14461 D13 -2.95668 -0.00026 0.00000 -0.07375 -0.07375 -3.03043 D14 -0.86393 -0.00017 0.00000 -0.07428 -0.07428 -0.93820 D15 -0.35673 -0.00026 0.00000 -0.12605 -0.12606 -0.48279 D16 1.73119 -0.00018 0.00000 -0.12794 -0.12794 1.60325 D17 -2.46768 -0.00012 0.00000 -0.12583 -0.12583 -2.59351 D18 2.78981 0.00007 0.00000 -0.10917 -0.10917 2.68064 D19 -1.40546 0.00015 0.00000 -0.11106 -0.11105 -1.51651 D20 0.67886 0.00021 0.00000 -0.10895 -0.10894 0.56992 Item Value Threshold Converged? Maximum Force 0.001972 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.171789 0.001800 NO RMS Displacement 0.063259 0.001200 NO Predicted change in Energy=-3.246829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.329925 1.877257 0.264585 2 1 0 2.527693 1.272527 0.305819 3 6 0 4.475658 1.746671 1.037250 4 1 0 4.742989 0.801291 1.499978 5 6 0 4.060252 2.158569 -0.900944 6 1 0 4.882768 1.543529 -1.244941 7 6 0 3.716529 3.367946 -1.691190 8 1 0 2.661418 3.654306 -1.577331 9 1 0 4.318118 4.232105 -1.370761 10 1 0 3.907985 3.214333 -2.761441 11 6 0 5.200850 2.948448 1.537552 12 1 0 6.270686 2.894302 1.294520 13 1 0 4.815446 3.887600 1.117421 14 1 0 5.111907 3.024258 2.631271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005472 0.000000 3 C 1.388081 2.134097 0.000000 4 H 2.163481 2.560393 1.085968 0.000000 5 C 1.403913 2.142448 2.024553 2.841260 0.000000 6 H 2.191202 2.832786 2.327101 2.846934 1.083116 7 C 2.489311 3.129242 3.263310 4.221953 1.485000 8 H 2.645271 3.039245 3.710333 4.684278 2.156725 9 H 3.032523 3.843910 3.464205 4.493567 2.141675 10 H 3.358386 3.883800 4.111731 4.967866 2.144591 11 C 2.503649 3.386982 1.490126 2.195753 2.805554 12 H 3.277685 4.197342 2.146012 2.599377 3.201153 13 H 2.641133 3.568070 2.169208 3.110772 2.762909 14 H 3.176834 3.892872 2.139614 2.521409 3.785754 6 7 8 9 10 6 H 0.000000 7 C 2.210825 0.000000 8 H 3.082249 1.099193 0.000000 9 H 2.750109 1.100616 1.766685 0.000000 10 H 2.457958 1.098039 1.774718 1.771457 0.000000 11 C 3.133248 3.578262 4.080373 3.299284 4.497059 12 H 3.193707 3.957590 4.674607 3.564543 4.704848 13 H 3.328657 3.060385 3.457738 2.560678 4.040093 14 H 4.155729 4.555092 4.910620 4.255027 5.528734 11 12 13 14 11 C 0.000000 12 H 1.098428 0.000000 13 H 1.098659 1.770799 0.000000 14 H 1.099945 1.773854 1.767764 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.004526 0.980136 -0.414664 2 1 0 -0.137604 1.929398 -0.714123 3 6 0 1.152608 0.492682 0.194487 4 1 0 1.850195 1.153275 0.700763 5 6 0 -0.843405 0.281969 0.459719 6 1 0 -0.740075 0.319118 1.537255 7 6 0 -1.917156 -0.572254 -0.108249 8 1 0 -2.253454 -0.219173 -1.093369 9 1 0 -1.567701 -1.607260 -0.242408 10 1 0 -2.793560 -0.605484 0.552435 11 6 0 1.647650 -0.882103 -0.097700 12 1 0 1.827881 -1.442818 0.829479 13 1 0 0.946847 -1.469871 -0.706351 14 1 0 2.597610 -0.839902 -0.650578 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0384886 3.5110758 2.8811487 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4130376080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002999 -0.002666 -0.000583 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.851332944280E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0046 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 7 -0.000831842 -0.000060701 -0.001059339 2 1 -0.000175721 0.000164138 0.000002835 3 6 0.001304184 -0.000342247 0.001019805 4 1 -0.000033942 -0.000041364 0.000110257 5 6 -0.000299423 0.000152170 0.000045610 6 1 0.000030089 0.000108245 0.000062113 7 6 0.000157694 0.000040348 0.000132234 8 1 0.000028342 -0.000020974 0.000041263 9 1 -0.000004511 0.000063699 -0.000038815 10 1 -0.000004764 -0.000075579 0.000046087 11 6 -0.000096848 0.000032989 -0.000084174 12 1 -0.000005808 0.000068189 -0.000057424 13 1 -0.000114511 -0.000037487 -0.000213770 14 1 0.000047060 -0.000051426 -0.000006683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304184 RMS 0.000346105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001370504 RMS 0.000265037 Search for a saddle point. Step number 19 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10993 0.00030 0.00104 0.01259 0.02029 Eigenvalues --- 0.02226 0.04416 0.04526 0.04593 0.04673 Eigenvalues --- 0.04733 0.09005 0.09419 0.09843 0.10884 Eigenvalues --- 0.11095 0.11650 0.11816 0.12696 0.13713 Eigenvalues --- 0.14117 0.15895 0.25478 0.25712 0.25984 Eigenvalues --- 0.26010 0.26160 0.27085 0.27606 0.27929 Eigenvalues --- 0.28193 0.38527 0.40306 0.42188 0.47873 Eigenvalues --- 0.76930 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 0.53679 -0.47605 -0.41090 -0.34527 -0.25412 A1 D7 R2 D20 D1 1 -0.17622 -0.09876 -0.09324 0.08272 0.07751 RFO step: Lambda0=3.714940295D-07 Lambda=-1.99283145D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02641970 RMS(Int)= 0.00061934 Iteration 2 RMS(Cart)= 0.00064222 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90007 0.00004 0.00000 -0.00033 -0.00033 1.89974 R2 2.62309 0.00137 0.00000 0.00410 0.00410 2.62719 R3 2.65301 -0.00023 0.00000 -0.00130 -0.00130 2.65171 R4 2.05218 0.00007 0.00000 -0.00036 -0.00036 2.05182 R5 2.81593 -0.00019 0.00000 -0.00040 -0.00040 2.81553 R6 2.04679 -0.00006 0.00000 0.00033 0.00033 2.04712 R7 2.80624 -0.00013 0.00000 -0.00004 -0.00004 2.80621 R8 2.07717 -0.00003 0.00000 -0.00015 -0.00015 2.07702 R9 2.07986 0.00004 0.00000 -0.00016 -0.00016 2.07971 R10 2.07499 -0.00004 0.00000 0.00045 0.00045 2.07544 R11 2.07573 0.00000 0.00000 -0.00002 -0.00002 2.07571 R12 2.07617 0.00009 0.00000 0.00060 0.00060 2.07676 R13 2.07859 -0.00001 0.00000 -0.00018 -0.00018 2.07842 A1 2.18849 0.00023 0.00000 0.00192 0.00192 2.19041 A2 2.17684 0.00024 0.00000 0.00167 0.00167 2.17851 A3 1.62241 -0.00022 0.00000 -0.00119 -0.00119 1.62122 A4 2.12031 0.00040 0.00000 0.00011 0.00011 2.12042 A5 2.10914 -0.00084 0.00000 -0.00241 -0.00241 2.10673 A6 2.02553 0.00043 0.00000 0.00214 0.00214 2.02767 A7 2.14711 0.00001 0.00000 -0.00066 -0.00067 2.14644 A8 2.07667 0.00003 0.00000 0.00326 0.00326 2.07993 A9 2.05919 -0.00004 0.00000 -0.00253 -0.00253 2.05666 A10 1.95975 -0.00006 0.00000 0.00067 0.00067 1.96042 A11 1.93691 0.00013 0.00000 0.00107 0.00107 1.93798 A12 1.94378 -0.00012 0.00000 -0.00207 -0.00206 1.94171 A13 1.86499 -0.00002 0.00000 0.00014 0.00014 1.86513 A14 1.88050 0.00006 0.00000 0.00005 0.00005 1.88055 A15 1.87371 0.00001 0.00000 0.00017 0.00017 1.87389 A16 1.93902 0.00009 0.00000 0.00090 0.00090 1.93991 A17 1.97175 -0.00033 0.00000 -0.00164 -0.00164 1.97010 A18 1.92845 0.00006 0.00000 0.00036 0.00036 1.92881 A19 1.87464 0.00003 0.00000 -0.00023 -0.00023 1.87441 A20 1.87775 0.00000 0.00000 -0.00011 -0.00011 1.87764 A21 1.86811 0.00017 0.00000 0.00077 0.00077 1.86889 D1 0.37410 0.00001 0.00000 0.00281 0.00281 0.37691 D2 -2.50457 -0.00004 0.00000 0.00323 0.00323 -2.50135 D3 -2.02438 -0.00031 0.00000 -0.00001 -0.00001 -2.02438 D4 1.38014 -0.00036 0.00000 0.00041 0.00041 1.38055 D5 -1.52289 -0.00016 0.00000 0.00157 0.00157 -1.52131 D6 1.64170 -0.00006 0.00000 -0.00187 -0.00187 1.63983 D7 0.88305 0.00015 0.00000 0.00453 0.00453 0.88758 D8 -2.23555 0.00025 0.00000 0.00109 0.00109 -2.23446 D9 -2.24627 0.00012 0.00000 0.01182 0.01182 -2.23446 D10 -0.13812 0.00000 0.00000 0.01101 0.01101 -0.12711 D11 1.95410 0.00003 0.00000 0.01114 0.01114 1.96525 D12 1.14461 0.00006 0.00000 0.01246 0.01246 1.15707 D13 -3.03043 -0.00006 0.00000 0.01165 0.01165 -3.01877 D14 -0.93820 -0.00003 0.00000 0.01179 0.01179 -0.92642 D15 -0.48279 -0.00005 0.00000 0.05834 0.05834 -0.42445 D16 1.60325 -0.00002 0.00000 0.05971 0.05971 1.66296 D17 -2.59351 0.00000 0.00000 0.05928 0.05927 -2.53423 D18 2.68064 0.00004 0.00000 0.05505 0.05505 2.73569 D19 -1.51651 0.00007 0.00000 0.05642 0.05642 -1.46009 D20 0.56992 0.00009 0.00000 0.05599 0.05599 0.62591 Item Value Threshold Converged? Maximum Force 0.001371 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.083942 0.001800 NO RMS Displacement 0.026422 0.001200 NO Predicted change in Energy=-9.989906D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.331345 1.870991 0.260374 2 1 0 2.530678 1.264239 0.297847 3 6 0 4.477379 1.744314 1.037131 4 1 0 4.748654 0.799324 1.497907 5 6 0 4.064468 2.159361 -0.900841 6 1 0 4.888997 1.546818 -1.245017 7 6 0 3.721990 3.368890 -1.691355 8 1 0 2.681286 3.687255 -1.537629 9 1 0 4.361012 4.219302 -1.409175 10 1 0 3.863565 3.195042 -2.766504 11 6 0 5.191702 2.950567 1.541646 12 1 0 6.260573 2.911677 1.291595 13 1 0 4.791733 3.887535 1.129503 14 1 0 5.108843 3.017828 2.636307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005297 0.000000 3 C 1.390249 2.136974 0.000000 4 H 2.165346 2.564314 1.085777 0.000000 5 C 1.403227 2.142571 2.024473 2.841092 0.000000 6 H 2.190335 2.832305 2.327365 2.846415 1.083289 7 C 2.491094 3.131406 3.264123 4.222334 1.484980 8 H 2.637083 3.043462 3.691932 4.672113 2.157116 9 H 3.059766 3.872524 3.481884 4.505290 2.142358 10 H 3.346395 3.859383 4.116918 4.970719 2.143291 11 C 2.503612 3.387004 1.489913 2.196828 2.803998 12 H 3.275182 4.196869 2.146455 2.605859 3.193060 13 H 2.637151 3.561700 2.168120 3.110406 2.763656 14 H 3.181162 3.897487 2.139614 2.519414 3.786700 6 7 8 9 10 6 H 0.000000 7 C 2.209315 0.000000 8 H 3.088864 1.099114 0.000000 9 H 2.729082 1.100534 1.766650 0.000000 10 H 2.466390 1.098276 1.774877 1.771694 0.000000 11 C 3.134906 3.575940 4.040648 3.317692 4.514850 12 H 3.190370 3.943532 4.627886 3.551391 4.721664 13 H 3.335680 3.061141 3.407006 2.596243 4.064469 14 H 4.156546 4.557989 4.874722 4.285874 5.547295 11 12 13 14 11 C 0.000000 12 H 1.098418 0.000000 13 H 1.098975 1.770894 0.000000 14 H 1.099851 1.773696 1.768448 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.005651 0.981506 -0.415318 2 1 0 -0.135902 1.929922 -0.717131 3 6 0 1.153952 0.491853 0.196594 4 1 0 1.851187 1.151285 0.704457 5 6 0 -0.842784 0.283342 0.457476 6 1 0 -0.742367 0.323538 1.535352 7 6 0 -1.916699 -0.572635 -0.107478 8 1 0 -2.213780 -0.257465 -1.117658 9 1 0 -1.588002 -1.620174 -0.183593 10 1 0 -2.813805 -0.555762 0.525868 11 6 0 1.645704 -0.883346 -0.098104 12 1 0 1.812337 -1.451394 0.827140 13 1 0 0.947713 -1.462935 -0.718290 14 1 0 2.602021 -0.842840 -0.639850 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0263306 3.5136096 2.8814456 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4063862359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001762 0.000776 0.000711 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.851224784419E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0046 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 7 0.000082284 -0.000040851 0.000219751 2 1 -0.000054629 0.000073495 0.000076084 3 6 -0.000187848 -0.000107425 -0.000331374 4 1 -0.000061402 0.000021193 -0.000008071 5 6 0.000282499 -0.000126854 0.000034592 6 1 0.000075707 0.000044389 0.000028144 7 6 0.000005901 0.000113304 0.000235863 8 1 0.000003866 -0.000011737 -0.000024374 9 1 0.000010509 -0.000014231 -0.000004192 10 1 -0.000018825 -0.000011838 0.000037461 11 6 -0.000135783 0.000111874 -0.000085801 12 1 -0.000016666 0.000029898 -0.000057778 13 1 -0.000026184 -0.000058560 -0.000124583 14 1 0.000040572 -0.000022657 0.000004279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331374 RMS 0.000106182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799074 RMS 0.000207926 Search for a saddle point. Step number 20 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10993 0.00026 0.00115 0.01259 0.02029 Eigenvalues --- 0.02222 0.04416 0.04527 0.04593 0.04673 Eigenvalues --- 0.04734 0.09004 0.09422 0.09846 0.10884 Eigenvalues --- 0.11095 0.11650 0.11821 0.12695 0.13713 Eigenvalues --- 0.14124 0.15901 0.25475 0.25712 0.25984 Eigenvalues --- 0.26010 0.26160 0.27085 0.27606 0.27930 Eigenvalues --- 0.28193 0.38568 0.40281 0.42211 0.47882 Eigenvalues --- 0.76948 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 -0.53614 0.47622 0.41105 0.34559 0.25469 A1 D7 R2 D15 D16 1 0.17689 0.09866 0.09329 0.08001 0.07933 RFO step: Lambda0=2.565450080D-07 Lambda=-6.76096566D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01823693 RMS(Int)= 0.00029320 Iteration 2 RMS(Cart)= 0.00030459 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89974 0.00000 0.00000 -0.00030 -0.00030 1.89944 R2 2.62719 -0.00065 0.00000 -0.00165 -0.00165 2.62554 R3 2.65171 -0.00007 0.00000 0.00013 0.00013 2.65184 R4 2.05182 -0.00004 0.00000 -0.00010 -0.00010 2.05172 R5 2.81553 -0.00011 0.00000 0.00023 0.00023 2.81575 R6 2.04712 0.00002 0.00000 0.00003 0.00003 2.04715 R7 2.80621 -0.00007 0.00000 0.00009 0.00009 2.80629 R8 2.07702 -0.00001 0.00000 -0.00015 -0.00015 2.07688 R9 2.07971 -0.00001 0.00000 -0.00013 -0.00013 2.07958 R10 2.07544 -0.00004 0.00000 0.00022 0.00022 2.07566 R11 2.07571 0.00000 0.00000 0.00002 0.00002 2.07573 R12 2.07676 0.00001 0.00000 0.00009 0.00009 2.07685 R13 2.07842 0.00000 0.00000 -0.00018 -0.00018 2.07824 A1 2.19041 0.00036 0.00000 0.00112 0.00112 2.19153 A2 2.17851 0.00048 0.00000 0.00234 0.00234 2.18084 A3 1.62122 -0.00080 0.00000 -0.00049 -0.00049 1.62073 A4 2.12042 0.00024 0.00000 0.00009 0.00009 2.12051 A5 2.10673 -0.00059 0.00000 -0.00047 -0.00047 2.10626 A6 2.02767 0.00036 0.00000 0.00058 0.00058 2.02826 A7 2.14644 0.00017 0.00000 0.00025 0.00025 2.14669 A8 2.07993 -0.00031 0.00000 0.00024 0.00024 2.08017 A9 2.05666 0.00014 0.00000 -0.00049 -0.00049 2.05617 A10 1.96042 0.00002 0.00000 0.00110 0.00110 1.96153 A11 1.93798 -0.00001 0.00000 -0.00005 -0.00005 1.93793 A12 1.94171 -0.00003 0.00000 -0.00108 -0.00108 1.94064 A13 1.86513 0.00001 0.00000 0.00042 0.00042 1.86555 A14 1.88055 -0.00001 0.00000 -0.00038 -0.00038 1.88017 A15 1.87389 0.00001 0.00000 -0.00001 -0.00001 1.87387 A16 1.93991 0.00001 0.00000 0.00002 0.00002 1.93993 A17 1.97010 -0.00018 0.00000 -0.00077 -0.00077 1.96933 A18 1.92881 0.00006 0.00000 0.00047 0.00047 1.92928 A19 1.87441 0.00001 0.00000 -0.00042 -0.00042 1.87399 A20 1.87764 0.00001 0.00000 0.00005 0.00005 1.87769 A21 1.86889 0.00010 0.00000 0.00069 0.00069 1.86958 D1 0.37691 -0.00002 0.00000 0.00194 0.00194 0.37885 D2 -2.50135 -0.00009 0.00000 0.00093 0.00093 -2.50042 D3 -2.02438 -0.00016 0.00000 -0.00199 -0.00199 -2.02637 D4 1.38055 -0.00023 0.00000 -0.00300 -0.00300 1.37755 D5 -1.52131 -0.00003 0.00000 0.00004 0.00004 -1.52127 D6 1.63983 0.00009 0.00000 -0.00032 -0.00032 1.63951 D7 0.88758 0.00004 0.00000 0.00316 0.00316 0.89074 D8 -2.23446 0.00016 0.00000 0.00280 0.00280 -2.23166 D9 -2.23446 0.00009 0.00000 0.00987 0.00987 -2.22459 D10 -0.12711 -0.00001 0.00000 0.00880 0.00880 -0.11831 D11 1.96525 0.00004 0.00000 0.00949 0.00949 1.97474 D12 1.15707 0.00004 0.00000 0.00897 0.00897 1.16604 D13 -3.01877 -0.00007 0.00000 0.00790 0.00790 -3.01087 D14 -0.92642 -0.00002 0.00000 0.00859 0.00859 -0.91782 D15 -0.42445 -0.00007 0.00000 0.04058 0.04058 -0.38387 D16 1.66296 -0.00004 0.00000 0.04183 0.04183 1.70479 D17 -2.53423 -0.00005 0.00000 0.04107 0.04107 -2.49316 D18 2.73569 0.00004 0.00000 0.04023 0.04023 2.77592 D19 -1.46009 0.00007 0.00000 0.04148 0.04148 -1.41860 D20 0.62591 0.00006 0.00000 0.04072 0.04072 0.66663 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.059101 0.001800 NO RMS Displacement 0.018235 0.001200 NO Predicted change in Energy=-3.287939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.332830 1.864915 0.256908 2 1 0 2.533388 1.256680 0.292202 3 6 0 4.476155 1.742865 1.036833 4 1 0 4.749708 0.799074 1.498596 5 6 0 4.069007 2.158693 -0.901095 6 1 0 4.896077 1.549303 -1.244820 7 6 0 3.726217 3.369672 -1.689336 8 1 0 2.697025 3.709808 -1.507809 9 1 0 4.390209 4.208943 -1.432888 10 1 0 3.832290 3.185172 -2.766912 11 6 0 5.184478 2.952471 1.542135 12 1 0 6.252367 2.922028 1.286730 13 1 0 4.775995 3.887557 1.133961 14 1 0 5.106480 3.015961 2.637284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005138 0.000000 3 C 1.389377 2.136631 0.000000 4 H 2.164566 2.564539 1.085725 0.000000 5 C 1.403294 2.143760 2.023424 2.840851 0.000000 6 H 2.190557 2.833789 2.328034 2.847912 1.083304 7 C 2.491368 3.132742 3.262040 4.221187 1.485025 8 H 2.630990 3.047073 3.675509 4.660939 2.157868 9 H 3.077000 3.890961 3.491195 4.511102 2.142312 10 H 3.337069 3.842448 4.118651 4.972894 2.142654 11 C 2.502636 3.386195 1.490033 2.197280 2.800666 12 H 3.271348 4.194433 2.146579 2.609560 3.183759 13 H 2.634963 3.557999 2.167727 3.110045 2.762291 14 H 3.183855 3.900677 2.139983 2.517634 3.785681 6 7 8 9 10 6 H 0.000000 7 C 2.209052 0.000000 8 H 3.093990 1.099037 0.000000 9 H 2.713846 1.100467 1.766811 0.000000 10 H 2.474767 1.098390 1.774658 1.771723 0.000000 11 C 3.133556 3.569732 4.007885 3.325709 4.522217 12 H 3.183182 3.929222 4.590262 3.538376 4.728428 13 H 3.337732 3.056345 3.366402 2.615498 4.074400 14 H 4.155248 4.555203 4.844450 4.301459 5.554955 11 12 13 14 11 C 0.000000 12 H 1.098428 0.000000 13 H 1.099022 1.770666 0.000000 14 H 1.099758 1.773661 1.768864 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.007105 0.983210 -0.414727 2 1 0 -0.133093 1.931044 -0.718465 3 6 0 1.154107 0.491649 0.196112 4 1 0 1.853112 1.149670 0.703262 5 6 0 -0.841650 0.284623 0.457526 6 1 0 -0.742743 0.325376 1.535535 7 6 0 -1.914435 -0.572564 -0.107860 8 1 0 -2.183265 -0.284560 -1.133856 9 1 0 -1.600173 -1.626597 -0.143624 10 1 0 -2.825839 -0.522769 0.503143 11 6 0 1.641554 -0.885334 -0.098014 12 1 0 1.798168 -1.456369 0.827154 13 1 0 0.944615 -1.459807 -0.724198 14 1 0 2.602027 -0.848704 -0.632445 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0097366 3.5227234 2.8856167 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4290385987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001222 0.000547 0.000707 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.851192075379E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0046 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 7 -0.000496612 0.000085601 -0.000168998 2 1 -0.000055842 0.000048594 -0.000034777 3 6 0.000405502 -0.000142656 0.000009396 4 1 0.000012531 0.000000682 0.000037744 5 6 0.000138283 -0.000149448 0.000104380 6 1 0.000038424 0.000014634 0.000050661 7 6 0.000044393 0.000127422 0.000183569 8 1 -0.000002534 -0.000043857 -0.000030743 9 1 -0.000003760 -0.000015140 0.000001184 10 1 -0.000018620 0.000001050 0.000008194 11 6 -0.000062083 0.000097317 -0.000044431 12 1 -0.000006669 0.000021960 -0.000030683 13 1 -0.000018255 -0.000027433 -0.000086215 14 1 0.000025244 -0.000018726 0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496612 RMS 0.000120907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000700048 RMS 0.000150392 Search for a saddle point. Step number 21 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.10967 0.00041 0.00178 0.01258 0.02030 Eigenvalues --- 0.02212 0.04416 0.04527 0.04593 0.04673 Eigenvalues --- 0.04734 0.09000 0.09419 0.09848 0.10884 Eigenvalues --- 0.11096 0.11649 0.11825 0.12694 0.13714 Eigenvalues --- 0.14130 0.15905 0.25456 0.25712 0.25984 Eigenvalues --- 0.26010 0.26160 0.27084 0.27606 0.27931 Eigenvalues --- 0.28193 0.38594 0.40148 0.42232 0.47890 Eigenvalues --- 0.76730 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 -0.53487 0.47560 0.41067 0.34559 0.25726 A1 D7 R2 D15 D16 1 0.17768 0.09742 0.09362 0.09186 0.09164 RFO step: Lambda0=8.648873402D-07 Lambda=-2.88959399D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00275006 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89944 0.00001 0.00000 -0.00015 -0.00015 1.89928 R2 2.62554 0.00024 0.00000 0.00076 0.00076 2.62630 R3 2.65184 -0.00017 0.00000 -0.00016 -0.00016 2.65168 R4 2.05172 0.00002 0.00000 -0.00015 -0.00015 2.05157 R5 2.81575 -0.00002 0.00000 0.00012 0.00012 2.81587 R6 2.04715 0.00001 0.00000 -0.00002 -0.00002 2.04713 R7 2.80629 -0.00003 0.00000 0.00006 0.00006 2.80635 R8 2.07688 -0.00002 0.00000 -0.00002 -0.00002 2.07686 R9 2.07958 -0.00001 0.00000 -0.00010 -0.00010 2.07948 R10 2.07566 -0.00001 0.00000 0.00004 0.00004 2.07570 R11 2.07573 0.00000 0.00000 -0.00001 -0.00001 2.07572 R12 2.07685 0.00002 0.00000 0.00004 0.00004 2.07689 R13 2.07824 0.00000 0.00000 -0.00002 -0.00002 2.07822 A1 2.19153 0.00037 0.00000 0.00087 0.00087 2.19240 A2 2.18084 0.00032 0.00000 0.00028 0.00028 2.18113 A3 1.62073 -0.00070 0.00000 -0.00013 -0.00013 1.62060 A4 2.12051 0.00022 0.00000 0.00057 0.00057 2.12107 A5 2.10626 -0.00041 0.00000 -0.00084 -0.00084 2.10542 A6 2.02826 0.00019 0.00000 0.00032 0.00032 2.02858 A7 2.14669 0.00007 0.00000 0.00008 0.00008 2.14677 A8 2.08017 -0.00020 0.00000 -0.00040 -0.00040 2.07977 A9 2.05617 0.00012 0.00000 0.00029 0.00029 2.05645 A10 1.96153 -0.00002 0.00000 -0.00013 -0.00013 1.96140 A11 1.93793 0.00000 0.00000 0.00010 0.00010 1.93803 A12 1.94064 0.00000 0.00000 -0.00002 -0.00002 1.94062 A13 1.86555 0.00003 0.00000 0.00036 0.00036 1.86592 A14 1.88017 -0.00002 0.00000 -0.00039 -0.00039 1.87978 A15 1.87387 0.00001 0.00000 0.00008 0.00008 1.87395 A16 1.93993 0.00001 0.00000 -0.00005 -0.00005 1.93988 A17 1.96933 -0.00011 0.00000 -0.00015 -0.00015 1.96919 A18 1.92928 0.00003 0.00000 0.00004 0.00004 1.92932 A19 1.87399 0.00000 0.00000 -0.00014 -0.00014 1.87385 A20 1.87769 0.00000 0.00000 0.00005 0.00005 1.87773 A21 1.86958 0.00007 0.00000 0.00027 0.00027 1.86985 D1 0.37885 -0.00006 0.00000 -0.00051 -0.00051 0.37833 D2 -2.50042 -0.00009 0.00000 -0.00081 -0.00081 -2.50123 D3 -2.02637 -0.00007 0.00000 -0.00153 -0.00153 -2.02790 D4 1.37755 -0.00011 0.00000 -0.00183 -0.00183 1.37572 D5 -1.52127 -0.00003 0.00000 -0.00299 -0.00299 -1.52426 D6 1.63951 0.00007 0.00000 -0.00072 -0.00072 1.63879 D7 0.89074 0.00002 0.00000 -0.00160 -0.00160 0.88914 D8 -2.23166 0.00012 0.00000 0.00066 0.00066 -2.23099 D9 -2.22459 0.00006 0.00000 -0.00384 -0.00384 -2.22843 D10 -0.11831 -0.00001 0.00000 -0.00416 -0.00416 -0.12247 D11 1.97474 0.00003 0.00000 -0.00389 -0.00389 1.97084 D12 1.16604 0.00002 0.00000 -0.00417 -0.00417 1.16187 D13 -3.01087 -0.00005 0.00000 -0.00449 -0.00449 -3.01536 D14 -0.91782 -0.00002 0.00000 -0.00422 -0.00422 -0.92204 D15 -0.38387 -0.00007 0.00000 0.00057 0.00057 -0.38331 D16 1.70479 -0.00005 0.00000 0.00101 0.00101 1.70580 D17 -2.49316 -0.00004 0.00000 0.00117 0.00117 -2.49200 D18 2.77592 0.00002 0.00000 0.00272 0.00272 2.77864 D19 -1.41860 0.00004 0.00000 0.00316 0.00316 -1.41544 D20 0.66663 0.00005 0.00000 0.00332 0.00332 0.66995 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.011905 0.001800 NO RMS Displacement 0.002751 0.001200 NO Predicted change in Energy=-1.012336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.332772 1.863643 0.256612 2 1 0 2.532998 1.255950 0.291374 3 6 0 4.476316 1.741806 1.036961 4 1 0 4.750021 0.798618 1.499676 5 6 0 4.069165 2.158387 -0.900907 6 1 0 4.897607 1.550477 -1.243920 7 6 0 3.726123 3.370201 -1.687810 8 1 0 2.697036 3.710147 -1.505387 9 1 0 4.390520 4.209050 -1.431247 10 1 0 3.831105 3.186550 -2.765659 11 6 0 5.184358 2.952363 1.540560 12 1 0 6.253011 2.919890 1.288653 13 1 0 4.778286 3.886447 1.127661 14 1 0 5.102907 3.019615 2.635221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005056 0.000000 3 C 1.389778 2.137392 0.000000 4 H 2.165197 2.565996 1.085643 0.000000 5 C 1.403210 2.143767 2.023523 2.841713 0.000000 6 H 2.190520 2.834652 2.327341 2.848577 1.083296 7 C 2.491027 3.132215 3.261723 4.221548 1.485054 8 H 2.630281 3.046037 3.674743 4.660702 2.157798 9 H 3.077114 3.890837 3.490947 4.511163 2.142370 10 H 3.336546 3.841582 4.118678 4.973902 2.142683 11 C 2.502440 3.386443 1.490096 2.197485 2.799074 12 H 3.272394 4.195445 2.146596 2.608314 3.184846 13 H 2.634384 3.558119 2.167695 3.110287 2.757560 14 H 3.182362 3.899816 2.140057 2.519289 3.783456 6 7 8 9 10 6 H 0.000000 7 C 2.209255 0.000000 8 H 3.094358 1.099027 0.000000 9 H 2.712976 1.100416 1.766999 0.000000 10 H 2.475853 1.098412 1.774416 1.771752 0.000000 11 C 3.130630 3.566989 4.004847 3.322812 4.519918 12 H 3.182191 3.930302 4.590874 3.539586 4.730136 13 H 3.330975 3.049661 3.360896 2.608150 4.067549 14 H 4.153102 4.550499 4.838355 4.296326 5.551113 11 12 13 14 11 C 0.000000 12 H 1.098422 0.000000 13 H 1.099042 1.770583 0.000000 14 H 1.099745 1.773677 1.769044 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.007181 0.983966 -0.414325 2 1 0 -0.133508 1.931512 -0.718464 3 6 0 1.154723 0.491778 0.195904 4 1 0 1.855046 1.149062 0.702015 5 6 0 -0.841074 0.284948 0.457934 6 1 0 -0.740748 0.323879 1.535871 7 6 0 -1.913503 -0.572415 -0.107938 8 1 0 -2.181841 -0.284335 -1.134031 9 1 0 -1.599338 -1.626442 -0.143209 10 1 0 -2.825384 -0.522288 0.502362 11 6 0 1.639649 -0.886156 -0.098256 12 1 0 1.800358 -1.455676 0.827137 13 1 0 0.938915 -1.461145 -0.719747 14 1 0 2.597465 -0.851256 -0.637523 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0028990 3.5263580 2.8873027 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4375357592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000163 0.000177 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.851179269658E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0046 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 7 0.000002265 0.000007874 0.000037536 2 1 -0.000031226 0.000029789 0.000009568 3 6 0.000000948 -0.000049496 -0.000129257 4 1 -0.000029334 0.000006442 0.000008347 5 6 0.000091902 -0.000075185 0.000069107 6 1 0.000013697 0.000003004 0.000007888 7 6 0.000006556 0.000056172 0.000093226 8 1 -0.000000334 -0.000017290 -0.000018912 9 1 -0.000003869 -0.000005519 0.000005862 10 1 0.000000528 0.000004197 0.000008367 11 6 -0.000051876 0.000053334 -0.000025738 12 1 -0.000007040 0.000015660 -0.000027484 13 1 -0.000014684 -0.000017175 -0.000040737 14 1 0.000022466 -0.000011807 0.000002227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129257 RMS 0.000039483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353617 RMS 0.000082027 Search for a saddle point. Step number 22 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10660 0.00048 0.00411 0.01258 0.02028 Eigenvalues --- 0.02193 0.04425 0.04528 0.04593 0.04678 Eigenvalues --- 0.04735 0.08979 0.09400 0.09850 0.10884 Eigenvalues --- 0.11095 0.11643 0.11824 0.12692 0.13711 Eigenvalues --- 0.14079 0.15912 0.25367 0.25710 0.25983 Eigenvalues --- 0.26010 0.26159 0.27084 0.27607 0.27932 Eigenvalues --- 0.28193 0.38546 0.39662 0.42272 0.47895 Eigenvalues --- 0.75933 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 -0.53193 0.47510 0.40280 0.34422 0.25848 A1 D9 D11 D16 D15 1 0.17756 -0.11070 -0.10845 0.10356 0.10177 RFO step: Lambda0=1.122936830D-07 Lambda=-7.58066549D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00167970 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89928 0.00001 0.00000 -0.00008 -0.00008 1.89920 R2 2.62630 -0.00018 0.00000 -0.00039 -0.00039 2.62591 R3 2.65168 -0.00009 0.00000 -0.00008 -0.00008 2.65160 R4 2.05157 -0.00001 0.00000 -0.00009 -0.00009 2.05147 R5 2.81587 -0.00002 0.00000 0.00014 0.00014 2.81602 R6 2.04713 0.00001 0.00000 -0.00001 -0.00001 2.04712 R7 2.80635 -0.00002 0.00000 0.00006 0.00006 2.80641 R8 2.07686 -0.00001 0.00000 -0.00003 -0.00003 2.07683 R9 2.07948 -0.00001 0.00000 -0.00003 -0.00003 2.07946 R10 2.07570 -0.00001 0.00000 0.00000 0.00000 2.07570 R11 2.07572 0.00000 0.00000 -0.00001 -0.00001 2.07570 R12 2.07689 0.00001 0.00000 0.00003 0.00003 2.07692 R13 2.07822 0.00000 0.00000 -0.00004 -0.00004 2.07818 A1 2.19240 0.00018 0.00000 0.00059 0.00059 2.19298 A2 2.18113 0.00018 0.00000 0.00044 0.00044 2.18157 A3 1.62060 -0.00035 0.00000 -0.00011 -0.00011 1.62049 A4 2.12107 0.00010 0.00000 0.00022 0.00022 2.12130 A5 2.10542 -0.00023 0.00000 -0.00052 -0.00052 2.10491 A6 2.02858 0.00014 0.00000 0.00032 0.00032 2.02890 A7 2.14677 0.00006 0.00000 0.00017 0.00017 2.14694 A8 2.07977 -0.00012 0.00000 -0.00029 -0.00029 2.07947 A9 2.05645 0.00006 0.00000 0.00010 0.00010 2.05655 A10 1.96140 0.00000 0.00000 0.00000 0.00000 1.96140 A11 1.93803 0.00000 0.00000 -0.00002 -0.00002 1.93801 A12 1.94062 0.00000 0.00000 0.00003 0.00003 1.94065 A13 1.86592 0.00001 0.00000 0.00015 0.00015 1.86607 A14 1.87978 -0.00001 0.00000 -0.00014 -0.00014 1.87963 A15 1.87395 0.00000 0.00000 -0.00002 -0.00002 1.87393 A16 1.93988 0.00000 0.00000 -0.00005 -0.00005 1.93983 A17 1.96919 -0.00006 0.00000 -0.00016 -0.00016 1.96902 A18 1.92932 0.00002 0.00000 0.00010 0.00010 1.92941 A19 1.87385 0.00000 0.00000 -0.00013 -0.00013 1.87372 A20 1.87773 0.00000 0.00000 0.00006 0.00006 1.87780 A21 1.86985 0.00004 0.00000 0.00019 0.00019 1.87004 D1 0.37833 -0.00001 0.00000 0.00030 0.00030 0.37863 D2 -2.50123 -0.00004 0.00000 0.00013 0.00013 -2.50110 D3 -2.02790 -0.00005 0.00000 -0.00075 -0.00075 -2.02865 D4 1.37572 -0.00007 0.00000 -0.00092 -0.00092 1.37480 D5 -1.52426 -0.00001 0.00000 -0.00151 -0.00151 -1.52577 D6 1.63879 0.00004 0.00000 -0.00013 -0.00013 1.63866 D7 0.88914 0.00002 0.00000 -0.00037 -0.00037 0.88877 D8 -2.23099 0.00007 0.00000 0.00100 0.00100 -2.22999 D9 -2.22843 0.00004 0.00000 -0.00186 -0.00186 -2.23029 D10 -0.12247 0.00000 0.00000 -0.00218 -0.00218 -0.12465 D11 1.97084 0.00002 0.00000 -0.00198 -0.00198 1.96887 D12 1.16187 0.00002 0.00000 -0.00202 -0.00202 1.15985 D13 -3.01536 -0.00002 0.00000 -0.00233 -0.00233 -3.01769 D14 -0.92204 0.00000 0.00000 -0.00213 -0.00213 -0.92417 D15 -0.38331 -0.00004 0.00000 -0.00019 -0.00019 -0.38349 D16 1.70580 -0.00003 0.00000 -0.00001 -0.00001 1.70579 D17 -2.49200 -0.00003 0.00000 -0.00003 -0.00003 -2.49202 D18 2.77864 0.00001 0.00000 0.00111 0.00111 2.77975 D19 -1.41544 0.00001 0.00000 0.00129 0.00129 -1.41415 D20 0.66995 0.00002 0.00000 0.00127 0.00127 0.67122 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.007310 0.001800 NO RMS Displacement 0.001680 0.001200 NO Predicted change in Energy=-3.228837D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.332857 1.862678 0.256586 2 1 0 2.532741 1.255511 0.291429 3 6 0 4.476273 1.741197 1.036815 4 1 0 4.750160 0.798371 1.500039 5 6 0 4.069252 2.157852 -0.900769 6 1 0 4.898190 1.550600 -1.243729 7 6 0 3.726361 3.370468 -1.686562 8 1 0 2.697374 3.710448 -1.503736 9 1 0 4.391065 4.208878 -1.429429 10 1 0 3.831035 3.187751 -2.764602 11 6 0 5.184017 2.952487 1.539296 12 1 0 6.253010 2.919164 1.288975 13 1 0 4.778929 3.885860 1.123793 14 1 0 5.100961 3.021878 2.633684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005012 0.000000 3 C 1.389573 2.137476 0.000000 4 H 2.165103 2.566449 1.085593 0.000000 5 C 1.403167 2.143926 2.023239 2.841778 0.000000 6 H 2.190572 2.835337 2.327063 2.848864 1.083289 7 C 2.490803 3.132127 3.260931 4.221169 1.485086 8 H 2.629986 3.045724 3.673802 4.660127 2.157816 9 H 3.076866 3.890642 3.489851 4.510242 2.142370 10 H 3.336402 3.841672 4.118206 4.974042 2.142735 11 C 2.501964 3.386172 1.490172 2.197723 2.797868 12 H 3.272505 4.195622 2.146622 2.607848 3.184867 13 H 2.633712 3.557657 2.167659 3.110463 2.754724 14 H 3.181279 3.898970 2.140180 2.520357 3.781973 6 7 8 9 10 6 H 0.000000 7 C 2.209344 0.000000 8 H 3.094533 1.099011 0.000000 9 H 2.712582 1.100400 1.767072 0.000000 10 H 2.476316 1.098413 1.774311 1.771728 0.000000 11 C 3.129251 3.564496 4.002242 3.319731 4.517681 12 H 3.181682 3.929562 4.589980 3.538350 4.729650 13 H 3.327585 3.044934 3.356717 2.602637 4.062693 14 H 4.152121 4.547039 4.834212 4.292063 5.548127 11 12 13 14 11 C 0.000000 12 H 1.098416 0.000000 13 H 1.099056 1.770508 0.000000 14 H 1.099726 1.773699 1.769164 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.007548 0.984415 -0.414148 2 1 0 -0.133061 1.931673 -0.719076 3 6 0 1.154835 0.491810 0.195759 4 1 0 1.855918 1.148636 0.701303 5 6 0 -0.840681 0.285534 0.458176 6 1 0 -0.740033 0.323905 1.536096 7 6 0 -1.912563 -0.572361 -0.108009 8 1 0 -2.180615 -0.284541 -1.134232 9 1 0 -1.598010 -1.626270 -0.142829 10 1 0 -2.824775 -0.522414 0.501817 11 6 0 1.638019 -0.886845 -0.098274 12 1 0 1.800468 -1.455576 0.827292 13 1 0 0.935102 -1.461843 -0.717312 14 1 0 2.594508 -0.853300 -0.639940 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9972219 3.5299263 2.8891243 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4481734505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 -0.000059 0.000148 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.851175556458E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0046 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 7 -0.000102509 -0.000018599 -0.000044139 2 1 -0.000024162 0.000019669 0.000006599 3 6 0.000094571 -0.000019260 -0.000004201 4 1 -0.000017144 0.000002720 0.000025997 5 6 0.000076461 -0.000002184 0.000019738 6 1 -0.000007987 -0.000013646 -0.000006888 7 6 0.000001422 0.000022195 0.000040381 8 1 -0.000002992 -0.000009993 -0.000012529 9 1 -0.000005657 -0.000000327 0.000007452 10 1 0.000005426 0.000002069 0.000006267 11 6 -0.000019784 0.000025231 -0.000011114 12 1 -0.000004578 0.000012103 -0.000020543 13 1 -0.000012020 -0.000008252 -0.000008977 14 1 0.000018953 -0.000011727 0.000001957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102509 RMS 0.000029175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166564 RMS 0.000036597 Search for a saddle point. Step number 23 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10095 0.00045 0.00907 0.01254 0.02021 Eigenvalues --- 0.02194 0.04425 0.04529 0.04592 0.04676 Eigenvalues --- 0.04742 0.08916 0.09361 0.09853 0.10883 Eigenvalues --- 0.11094 0.11632 0.11802 0.12689 0.13703 Eigenvalues --- 0.13947 0.15906 0.25168 0.25709 0.25983 Eigenvalues --- 0.26010 0.26159 0.27084 0.27606 0.27932 Eigenvalues --- 0.28193 0.38132 0.38952 0.42290 0.47898 Eigenvalues --- 0.73882 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 -0.52728 0.47350 0.38518 0.34037 0.25714 A1 D9 D11 D10 D16 1 0.18016 -0.14471 -0.14312 -0.12630 0.10877 RFO step: Lambda0=3.236768150D-08 Lambda=-2.04356039D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130489 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89920 0.00001 0.00000 -0.00005 -0.00005 1.89915 R2 2.62591 0.00004 0.00000 0.00015 0.00015 2.62606 R3 2.65160 -0.00001 0.00000 0.00003 0.00003 2.65163 R4 2.05147 0.00000 0.00000 -0.00002 -0.00002 2.05146 R5 2.81602 -0.00001 0.00000 0.00003 0.00003 2.81604 R6 2.04712 0.00000 0.00000 -0.00001 -0.00001 2.04711 R7 2.80641 -0.00001 0.00000 0.00001 0.00001 2.80641 R8 2.07683 0.00000 0.00000 0.00000 0.00000 2.07683 R9 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 R10 2.07570 -0.00001 0.00000 -0.00002 -0.00002 2.07568 R11 2.07570 0.00000 0.00000 0.00000 0.00000 2.07571 R12 2.07692 0.00000 0.00000 -0.00001 -0.00001 2.07690 R13 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A1 2.19298 0.00009 0.00000 0.00023 0.00023 2.19322 A2 2.18157 0.00009 0.00000 0.00018 0.00018 2.18175 A3 1.62049 -0.00017 0.00000 -0.00012 -0.00012 1.62037 A4 2.12130 0.00005 0.00000 0.00007 0.00007 2.12137 A5 2.10491 -0.00010 0.00000 -0.00009 -0.00009 2.10481 A6 2.02890 0.00005 0.00000 0.00000 0.00000 2.02890 A7 2.14694 0.00002 0.00000 0.00003 0.00003 2.14697 A8 2.07947 -0.00005 0.00000 -0.00015 -0.00015 2.07933 A9 2.05655 0.00003 0.00000 0.00011 0.00011 2.05667 A10 1.96140 0.00000 0.00000 -0.00004 -0.00004 1.96136 A11 1.93801 0.00000 0.00000 -0.00001 -0.00001 1.93800 A12 1.94065 0.00000 0.00000 0.00005 0.00005 1.94070 A13 1.86607 0.00000 0.00000 0.00002 0.00002 1.86608 A14 1.87963 0.00000 0.00000 -0.00002 -0.00002 1.87962 A15 1.87393 0.00000 0.00000 0.00000 0.00000 1.87394 A16 1.93983 0.00000 0.00000 -0.00003 -0.00003 1.93980 A17 1.96902 -0.00003 0.00000 0.00001 0.00001 1.96903 A18 1.92941 0.00001 0.00000 0.00001 0.00001 1.92942 A19 1.87372 0.00000 0.00000 -0.00004 -0.00004 1.87368 A20 1.87780 0.00000 0.00000 0.00001 0.00001 1.87781 A21 1.87004 0.00002 0.00000 0.00005 0.00005 1.87008 D1 0.37863 0.00000 0.00000 0.00009 0.00009 0.37872 D2 -2.50110 -0.00001 0.00000 0.00019 0.00019 -2.50091 D3 -2.02865 -0.00003 0.00000 -0.00025 -0.00025 -2.02890 D4 1.37480 -0.00004 0.00000 -0.00015 -0.00015 1.37465 D5 -1.52577 0.00000 0.00000 -0.00048 -0.00048 -1.52625 D6 1.63866 0.00001 0.00000 -0.00023 -0.00023 1.63843 D7 0.88877 0.00002 0.00000 -0.00011 -0.00011 0.88866 D8 -2.22999 0.00004 0.00000 0.00015 0.00015 -2.22985 D9 -2.23029 0.00003 0.00000 -0.00098 -0.00098 -2.23127 D10 -0.12465 0.00001 0.00000 -0.00105 -0.00105 -0.12571 D11 1.96887 0.00002 0.00000 -0.00098 -0.00098 1.96788 D12 1.15985 0.00002 0.00000 -0.00090 -0.00090 1.15895 D13 -3.01769 0.00000 0.00000 -0.00097 -0.00097 -3.01867 D14 -0.92417 0.00001 0.00000 -0.00090 -0.00090 -0.92508 D15 -0.38349 -0.00002 0.00000 -0.00271 -0.00271 -0.38620 D16 1.70579 -0.00002 0.00000 -0.00272 -0.00272 1.70307 D17 -2.49202 -0.00002 0.00000 -0.00269 -0.00269 -2.49471 D18 2.77975 -0.00001 0.00000 -0.00247 -0.00247 2.77728 D19 -1.41415 0.00000 0.00000 -0.00248 -0.00248 -1.41663 D20 0.67122 0.00000 0.00000 -0.00245 -0.00245 0.66877 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004295 0.001800 NO RMS Displacement 0.001305 0.001200 NO Predicted change in Energy=-8.599416D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.332705 1.862690 0.256751 2 1 0 2.532322 1.255930 0.291821 3 6 0 4.476339 1.741098 1.036783 4 1 0 4.750148 0.798357 1.500207 5 6 0 4.069034 2.157711 -0.900703 6 1 0 4.897909 1.550398 -1.243693 7 6 0 3.726206 3.370498 -1.686266 8 1 0 2.696425 3.709025 -1.505211 9 1 0 4.389346 4.209540 -1.427156 10 1 0 3.833227 3.188778 -2.764233 11 6 0 5.184364 2.952419 1.538833 12 1 0 6.253480 2.918398 1.289129 13 1 0 4.780000 3.885686 1.122404 14 1 0 5.100720 3.022615 2.633122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004987 0.000000 3 C 1.389653 2.137653 0.000000 4 H 2.165210 2.566773 1.085585 0.000000 5 C 1.403182 2.144016 2.023194 2.841853 0.000000 6 H 2.190598 2.835580 2.326941 2.848927 1.083284 7 C 2.490712 3.132025 3.260773 4.221135 1.485090 8 H 2.630270 3.045313 3.674584 4.660720 2.157791 9 H 3.075669 3.889374 3.488806 4.509523 2.142371 10 H 3.336971 3.842879 4.117899 4.973963 2.142766 11 C 2.501976 3.386213 1.490185 2.197730 2.797652 12 H 3.272805 4.195883 2.146612 2.607515 3.185249 13 H 2.633729 3.557743 2.167671 3.110503 2.753967 14 H 3.180951 3.898658 2.140196 2.520659 3.781581 6 7 8 9 10 6 H 0.000000 7 C 2.209418 0.000000 8 H 3.094285 1.099013 0.000000 9 H 2.713546 1.100402 1.767085 0.000000 10 H 2.475860 1.098403 1.774292 1.771722 0.000000 11 C 3.128925 3.564026 4.003561 3.318056 4.516394 12 H 3.181853 3.929947 4.591957 3.538396 4.728687 13 H 3.326543 3.043769 3.358103 2.599567 4.060543 14 H 4.151897 4.546144 4.835039 4.289604 5.546674 11 12 13 14 11 C 0.000000 12 H 1.098416 0.000000 13 H 1.099050 1.770476 0.000000 14 H 1.099724 1.773706 1.769187 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.007511 0.984555 -0.414105 2 1 0 -0.133164 1.931696 -0.719284 3 6 0 1.154859 0.491821 0.195764 4 1 0 1.856151 1.148537 0.701141 5 6 0 -0.840602 0.285592 0.458290 6 1 0 -0.739782 0.323797 1.536196 7 6 0 -1.912359 -0.572383 -0.108022 8 1 0 -2.182251 -0.282757 -1.133256 9 1 0 -1.596645 -1.625857 -0.145461 10 1 0 -2.823731 -0.524734 0.503222 11 6 0 1.637745 -0.886942 -0.098321 12 1 0 1.801140 -1.455344 0.827282 13 1 0 0.934166 -1.462171 -0.716382 14 1 0 2.593671 -0.853582 -0.640986 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9958462 3.5305705 2.8894556 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4496363368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 -0.000055 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.851174186214E-01 A.U. after 9 cycles NFock= 8 Conv=0.73D-08 -V/T= 1.0046 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 7 -0.000010504 -0.000013526 -0.000019941 2 1 -0.000015260 0.000010090 0.000009070 3 6 0.000023376 -0.000001966 -0.000036193 4 1 -0.000023019 0.000002438 0.000017181 5 6 0.000058404 -0.000001158 0.000044393 6 1 -0.000015544 -0.000016535 -0.000013862 7 6 0.000002138 0.000012219 0.000025881 8 1 -0.000001876 -0.000007337 -0.000008699 9 1 -0.000006080 0.000001025 0.000007259 10 1 0.000006711 0.000002607 0.000004481 11 6 -0.000017230 0.000016638 -0.000011077 12 1 -0.000004371 0.000010698 -0.000019266 13 1 -0.000014791 -0.000004843 -0.000001500 14 1 0.000018045 -0.000010349 0.000002272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058404 RMS 0.000017520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128325 RMS 0.000028539 Search for a saddle point. Step number 24 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.09348 0.00024 0.00836 0.01229 0.02029 Eigenvalues --- 0.02189 0.04410 0.04531 0.04593 0.04666 Eigenvalues --- 0.04762 0.08779 0.09321 0.09856 0.10881 Eigenvalues --- 0.11091 0.11597 0.11760 0.12682 0.13601 Eigenvalues --- 0.13777 0.15896 0.24804 0.25707 0.25982 Eigenvalues --- 0.26010 0.26158 0.27083 0.27605 0.27933 Eigenvalues --- 0.28193 0.36524 0.38796 0.42326 0.47905 Eigenvalues --- 0.71621 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 -0.52368 0.48479 0.37745 0.34386 0.25143 A1 D9 D11 D10 R2 1 0.17976 -0.15244 -0.15065 -0.13615 0.09538 RFO step: Lambda0=1.939888715D-08 Lambda=-1.16153280D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01101457 RMS(Int)= 0.00011344 Iteration 2 RMS(Cart)= 0.00011764 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89915 0.00001 0.00000 -0.00006 -0.00006 1.89909 R2 2.62606 -0.00004 0.00000 -0.00038 -0.00038 2.62568 R3 2.65163 -0.00003 0.00000 -0.00019 -0.00019 2.65144 R4 2.05146 0.00000 0.00000 0.00008 0.00008 2.05153 R5 2.81604 -0.00001 0.00000 -0.00003 -0.00003 2.81601 R6 2.04711 0.00000 0.00000 -0.00003 -0.00003 2.04708 R7 2.80641 -0.00001 0.00000 -0.00003 -0.00003 2.80639 R8 2.07683 0.00000 0.00000 0.00008 0.00008 2.07691 R9 2.07946 0.00000 0.00000 0.00012 0.00012 2.07958 R10 2.07568 0.00000 0.00000 -0.00020 -0.00020 2.07548 R11 2.07571 0.00000 0.00000 -0.00001 -0.00001 2.07569 R12 2.07690 0.00000 0.00000 -0.00002 -0.00002 2.07689 R13 2.07818 0.00000 0.00000 0.00004 0.00004 2.07821 A1 2.19322 0.00007 0.00000 0.00043 0.00043 2.19365 A2 2.18175 0.00007 0.00000 0.00041 0.00041 2.18216 A3 1.62037 -0.00013 0.00000 -0.00004 -0.00004 1.62034 A4 2.12137 0.00003 0.00000 -0.00025 -0.00025 2.12112 A5 2.10481 -0.00007 0.00000 0.00027 0.00027 2.10509 A6 2.02890 0.00004 0.00000 -0.00006 -0.00006 2.02884 A7 2.14697 0.00002 0.00000 -0.00001 -0.00001 2.14696 A8 2.07933 -0.00004 0.00000 -0.00019 -0.00019 2.07913 A9 2.05667 0.00002 0.00000 0.00021 0.00021 2.05687 A10 1.96136 0.00000 0.00000 -0.00056 -0.00056 1.96080 A11 1.93800 0.00000 0.00000 -0.00004 -0.00004 1.93796 A12 1.94070 0.00000 0.00000 0.00063 0.00063 1.94133 A13 1.86608 0.00000 0.00000 -0.00039 -0.00039 1.86569 A14 1.87962 0.00000 0.00000 0.00038 0.00038 1.88000 A15 1.87394 0.00000 0.00000 -0.00003 -0.00003 1.87391 A16 1.93980 0.00000 0.00000 -0.00004 -0.00004 1.93976 A17 1.96903 -0.00002 0.00000 0.00016 0.00016 1.96919 A18 1.92942 0.00001 0.00000 -0.00008 -0.00008 1.92934 A19 1.87368 0.00000 0.00000 0.00014 0.00014 1.87382 A20 1.87781 0.00000 0.00000 0.00003 0.00003 1.87784 A21 1.87008 0.00001 0.00000 -0.00022 -0.00022 1.86987 D1 0.37872 0.00000 0.00000 0.00177 0.00177 0.38050 D2 -2.50091 -0.00001 0.00000 0.00194 0.00194 -2.49897 D3 -2.02890 -0.00002 0.00000 0.00082 0.00082 -2.02808 D4 1.37465 -0.00002 0.00000 0.00099 0.00099 1.37564 D5 -1.52625 0.00001 0.00000 -0.00019 -0.00019 -1.52644 D6 1.63843 0.00001 0.00000 -0.00050 -0.00050 1.63793 D7 0.88866 0.00002 0.00000 0.00077 0.00077 0.88943 D8 -2.22985 0.00003 0.00000 0.00046 0.00046 -2.22938 D9 -2.23127 0.00002 0.00000 -0.00325 -0.00325 -2.23452 D10 -0.12571 0.00001 0.00000 -0.00298 -0.00298 -0.12869 D11 1.96788 0.00002 0.00000 -0.00321 -0.00321 1.96467 D12 1.15895 0.00002 0.00000 -0.00306 -0.00306 1.15589 D13 -3.01867 0.00001 0.00000 -0.00280 -0.00280 -3.02146 D14 -0.92508 0.00001 0.00000 -0.00302 -0.00302 -0.92810 D15 -0.38620 -0.00001 0.00000 -0.02542 -0.02542 -0.41162 D16 1.70307 -0.00001 0.00000 -0.02632 -0.02632 1.67675 D17 -2.49471 -0.00001 0.00000 -0.02596 -0.02596 -2.52068 D18 2.77728 -0.00001 0.00000 -0.02570 -0.02570 2.75158 D19 -1.41663 -0.00001 0.00000 -0.02660 -0.02660 -1.44323 D20 0.66877 -0.00001 0.00000 -0.02625 -0.02625 0.64252 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.039739 0.001800 NO RMS Displacement 0.011015 0.001200 NO Predicted change in Energy=-5.710382D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.331842 1.864916 0.258830 2 1 0 2.529749 1.260620 0.296409 3 6 0 4.476599 1.741774 1.036609 4 1 0 4.749506 0.798634 1.499848 5 6 0 4.066485 2.157028 -0.900309 6 1 0 4.892927 1.547168 -1.244596 7 6 0 3.724907 3.370035 -1.686051 8 1 0 2.688132 3.695838 -1.522127 9 1 0 4.373245 4.215220 -1.409748 10 1 0 3.854255 3.195939 -2.762721 11 6 0 5.187763 2.951879 1.537103 12 1 0 6.256945 2.914294 1.288227 13 1 0 4.786362 3.885702 1.119080 14 1 0 5.103507 3.024097 2.631234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004957 0.000000 3 C 1.389451 2.137669 0.000000 4 H 2.164915 2.566908 1.085625 0.000000 5 C 1.403080 2.144117 2.022939 2.841216 0.000000 6 H 2.190489 2.835740 2.327037 2.848307 1.083268 7 C 2.490470 3.131801 3.260238 4.220410 1.485076 8 H 2.634093 3.043426 3.682949 4.666411 2.157418 9 H 3.064736 3.878030 3.480414 4.503375 2.142379 10 H 3.342799 3.854614 4.115436 4.971724 2.143118 11 C 2.501983 3.385959 1.490169 2.197708 2.798219 12 H 3.273696 4.196467 2.146567 2.606372 3.187673 13 H 2.634243 3.558110 2.167760 3.110681 2.753992 14 H 3.179748 3.896856 2.140138 2.521515 3.781404 6 7 8 9 10 6 H 0.000000 7 C 2.209524 0.000000 8 H 3.091105 1.099055 0.000000 9 H 2.723206 1.100466 1.766917 0.000000 10 H 2.470220 1.098298 1.774490 1.771671 0.000000 11 C 3.130175 3.564201 4.020015 3.308082 4.508469 12 H 3.185086 3.932588 4.609266 3.538334 4.718307 13 H 3.326720 3.043248 3.378549 2.583451 4.051293 14 H 4.153038 4.545234 4.851358 4.275698 5.539396 11 12 13 14 11 C 0.000000 12 H 1.098409 0.000000 13 H 1.099042 1.770554 0.000000 14 H 1.099744 1.773738 1.769054 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.007309 0.984283 -0.414256 2 1 0 -0.133338 1.930975 -0.720739 3 6 0 1.154377 0.491799 0.195882 4 1 0 1.855174 1.148837 0.701618 5 6 0 -0.840862 0.285864 0.458354 6 1 0 -0.740545 0.325138 1.536253 7 6 0 -1.912175 -0.572689 -0.107885 8 1 0 -2.199133 -0.267295 -1.123912 9 1 0 -1.586365 -1.622021 -0.169330 10 1 0 -2.815156 -0.545826 0.516744 11 6 0 1.638159 -0.886637 -0.098178 12 1 0 1.804482 -1.453999 0.827532 13 1 0 0.933976 -1.463277 -0.714219 14 1 0 2.592743 -0.852540 -0.643194 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9965796 3.5305057 2.8896743 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4522428027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000614 -0.000251 -0.000259 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.851170613960E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0046 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 7 -0.000293672 0.000033673 -0.000064362 2 1 -0.000010437 -0.000008022 0.000001196 3 6 0.000193109 -0.000069926 0.000035363 4 1 -0.000010505 0.000009955 0.000040828 5 6 0.000162188 0.000019800 -0.000006967 6 1 -0.000005911 -0.000020428 -0.000005064 7 6 -0.000021467 0.000019002 0.000035171 8 1 0.000000055 -0.000000665 -0.000009541 9 1 0.000002044 -0.000007161 0.000001277 10 1 -0.000003755 -0.000000672 0.000005382 11 6 -0.000017938 0.000037867 -0.000011085 12 1 -0.000005374 0.000014153 -0.000023338 13 1 -0.000010293 -0.000012710 -0.000001113 14 1 0.000021958 -0.000014864 0.000002253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293672 RMS 0.000063641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192810 RMS 0.000045396 Search for a saddle point. Step number 25 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08691 0.00033 0.00346 0.01205 0.02029 Eigenvalues --- 0.02197 0.04347 0.04531 0.04592 0.04640 Eigenvalues --- 0.04739 0.08529 0.09293 0.09858 0.10877 Eigenvalues --- 0.11086 0.11532 0.11730 0.12670 0.13385 Eigenvalues --- 0.13744 0.15887 0.24410 0.25706 0.25982 Eigenvalues --- 0.26010 0.26157 0.27082 0.27601 0.27933 Eigenvalues --- 0.28192 0.35018 0.38779 0.42335 0.47910 Eigenvalues --- 0.69582 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 0.52473 -0.49896 -0.37569 -0.35097 -0.23999 A1 D9 D11 D10 R2 1 -0.18396 0.12403 0.12244 0.11090 -0.09521 RFO step: Lambda0=1.329202569D-07 Lambda=-8.01843400D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00257623 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89909 0.00001 0.00000 -0.00002 -0.00002 1.89907 R2 2.62568 0.00017 0.00000 0.00043 0.00043 2.62611 R3 2.65144 0.00006 0.00000 0.00015 0.00015 2.65158 R4 2.05153 0.00001 0.00000 -0.00003 -0.00003 2.05151 R5 2.81601 0.00000 0.00000 0.00005 0.00005 2.81606 R6 2.04708 0.00001 0.00000 0.00002 0.00002 2.04710 R7 2.80639 0.00000 0.00000 0.00003 0.00003 2.80642 R8 2.07691 0.00000 0.00000 -0.00003 -0.00003 2.07689 R9 2.07958 0.00000 0.00000 -0.00002 -0.00002 2.07956 R10 2.07548 -0.00001 0.00000 0.00004 0.00004 2.07552 R11 2.07569 0.00000 0.00000 0.00003 0.00003 2.07572 R12 2.07689 -0.00001 0.00000 -0.00004 -0.00004 2.07685 R13 2.07821 0.00000 0.00000 -0.00004 -0.00004 2.07817 A1 2.19365 0.00009 0.00000 0.00011 0.00011 2.19376 A2 2.18216 0.00009 0.00000 0.00005 0.00005 2.18221 A3 1.62034 -0.00019 0.00000 -0.00024 -0.00024 1.62009 A4 2.12112 0.00007 0.00000 0.00005 0.00005 2.12117 A5 2.10509 -0.00010 0.00000 0.00006 0.00006 2.10514 A6 2.02884 0.00003 0.00000 -0.00019 -0.00019 2.02866 A7 2.14696 0.00002 0.00000 -0.00003 -0.00003 2.14693 A8 2.07913 -0.00006 0.00000 -0.00001 -0.00001 2.07912 A9 2.05687 0.00004 0.00000 0.00005 0.00005 2.05693 A10 1.96080 0.00001 0.00000 0.00019 0.00019 1.96099 A11 1.93796 -0.00001 0.00000 -0.00009 -0.00009 1.93787 A12 1.94133 0.00000 0.00000 -0.00010 -0.00010 1.94123 A13 1.86569 0.00000 0.00000 0.00011 0.00011 1.86581 A14 1.88000 -0.00001 0.00000 -0.00011 -0.00011 1.87989 A15 1.87391 0.00000 0.00000 0.00000 0.00000 1.87390 A16 1.93976 0.00000 0.00000 0.00001 0.00001 1.93978 A17 1.96919 -0.00002 0.00000 -0.00002 -0.00002 1.96916 A18 1.92934 0.00001 0.00000 0.00005 0.00005 1.92939 A19 1.87382 0.00000 0.00000 -0.00012 -0.00012 1.87369 A20 1.87784 0.00000 0.00000 -0.00005 -0.00005 1.87779 A21 1.86987 0.00001 0.00000 0.00014 0.00014 1.87000 D1 0.38050 -0.00002 0.00000 -0.00043 -0.00043 0.38006 D2 -2.49897 -0.00002 0.00000 -0.00007 -0.00007 -2.49904 D3 -2.02808 -0.00002 0.00000 -0.00033 -0.00033 -2.02841 D4 1.37564 -0.00002 0.00000 0.00003 0.00003 1.37567 D5 -1.52644 0.00002 0.00000 -0.00016 -0.00016 -1.52660 D6 1.63793 0.00002 0.00000 -0.00072 -0.00072 1.63722 D7 0.88943 0.00001 0.00000 -0.00022 -0.00022 0.88920 D8 -2.22938 0.00001 0.00000 -0.00078 -0.00078 -2.23017 D9 -2.23452 0.00003 0.00000 0.00466 0.00466 -2.22986 D10 -0.12869 0.00002 0.00000 0.00450 0.00450 -0.12419 D11 1.96467 0.00002 0.00000 0.00469 0.00469 1.96936 D12 1.15589 0.00002 0.00000 0.00497 0.00497 1.16087 D13 -3.02146 0.00001 0.00000 0.00481 0.00481 -3.01665 D14 -0.92810 0.00002 0.00000 0.00500 0.00500 -0.92310 D15 -0.41162 0.00000 0.00000 0.00389 0.00389 -0.40773 D16 1.67675 0.00000 0.00000 0.00410 0.00410 1.68085 D17 -2.52068 0.00000 0.00000 0.00396 0.00396 -2.51672 D18 2.75158 0.00000 0.00000 0.00336 0.00336 2.75494 D19 -1.44323 0.00000 0.00000 0.00357 0.00357 -1.43967 D20 0.64252 0.00000 0.00000 0.00343 0.00343 0.64596 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007855 0.001800 NO RMS Displacement 0.002576 0.001200 NO Predicted change in Energy=-3.344617D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.331653 1.865021 0.258431 2 1 0 2.529581 1.260682 0.295471 3 6 0 4.476273 1.741863 1.036816 4 1 0 4.748932 0.798809 1.500346 5 6 0 4.067105 2.157288 -0.900249 6 1 0 4.893918 1.547564 -1.243915 7 6 0 3.725364 3.369848 -1.686638 8 1 0 2.689472 3.697441 -1.520802 9 1 0 4.375705 4.214333 -1.412952 10 1 0 3.851902 3.194164 -2.763404 11 6 0 5.187187 2.951939 1.537814 12 1 0 6.255602 2.916679 1.285266 13 1 0 4.782987 3.886065 1.123237 14 1 0 5.106544 3.021445 2.632370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004947 0.000000 3 C 1.389679 2.137929 0.000000 4 H 2.165142 2.567210 1.085612 0.000000 5 C 1.403157 2.144209 2.022923 2.841339 0.000000 6 H 2.190547 2.835860 2.326782 2.848267 1.083277 7 C 2.490543 3.131651 3.260583 4.220758 1.485091 8 H 2.633596 3.043388 3.682167 4.665916 2.157552 9 H 3.066403 3.879554 3.482038 4.504709 2.142319 10 H 3.341970 3.852740 4.115907 4.972117 2.143075 11 C 2.502242 3.386243 1.490195 2.197599 2.798250 12 H 3.272591 4.195862 2.146609 2.608005 3.184755 13 H 2.634175 3.557481 2.167751 3.110389 2.756021 14 H 3.181688 3.898990 2.140178 2.519816 3.782406 6 7 8 9 10 6 H 0.000000 7 C 2.209579 0.000000 8 H 3.091637 1.099042 0.000000 9 H 2.721906 1.100455 1.766972 0.000000 10 H 2.471019 1.098318 1.774427 1.771676 0.000000 11 C 3.129903 3.564922 4.018643 3.310463 4.510226 12 H 3.182046 3.929335 4.604442 3.535293 4.716620 13 H 3.329310 3.046382 3.377769 2.589574 4.056060 14 H 4.152484 4.547842 4.852633 4.280390 5.542412 11 12 13 14 11 C 0.000000 12 H 1.098423 0.000000 13 H 1.099020 1.770468 0.000000 14 H 1.099721 1.773696 1.769107 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.007128 0.984341 -0.414200 2 1 0 -0.133789 1.931069 -0.720415 3 6 0 1.154429 0.491819 0.195986 4 1 0 1.855264 1.148830 0.701674 5 6 0 -0.840752 0.285395 0.458395 6 1 0 -0.740153 0.324298 1.536289 7 6 0 -1.912507 -0.572579 -0.107923 8 1 0 -2.197337 -0.268984 -1.125073 9 1 0 -1.588312 -1.622570 -0.166386 10 1 0 -2.816516 -0.542801 0.515119 11 6 0 1.638557 -0.886462 -0.098365 12 1 0 1.800411 -1.455580 0.827076 13 1 0 0.936621 -1.461554 -0.718365 14 1 0 2.595553 -0.852130 -0.639074 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9978767 3.5294887 2.8891403 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4480407008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000085 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.851165765013E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0046 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 7 -0.000053866 0.000050037 -0.000025650 2 1 0.000003740 -0.000015064 0.000008477 3 6 0.000032070 -0.000018038 -0.000038012 4 1 -0.000020048 -0.000000447 0.000010502 5 6 0.000082362 -0.000023695 0.000067760 6 1 -0.000013787 -0.000014060 -0.000015012 7 6 0.000011839 0.000017888 0.000044270 8 1 0.000001822 -0.000005468 -0.000000644 9 1 -0.000003678 0.000001088 0.000001523 10 1 -0.000001191 -0.000001582 0.000007186 11 6 -0.000030733 0.000018629 -0.000030299 12 1 -0.000004451 0.000009201 -0.000019294 13 1 -0.000020797 -0.000008739 -0.000013747 14 1 0.000016716 -0.000009751 0.000002940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082362 RMS 0.000026063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192626 RMS 0.000044685 Search for a saddle point. Step number 26 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08266 0.00024 0.00133 0.01207 0.02043 Eigenvalues --- 0.02189 0.04314 0.04533 0.04592 0.04631 Eigenvalues --- 0.04738 0.08369 0.09284 0.09862 0.10874 Eigenvalues --- 0.11082 0.11486 0.11722 0.12659 0.13274 Eigenvalues --- 0.13739 0.15887 0.24148 0.25706 0.25982 Eigenvalues --- 0.26010 0.26156 0.27082 0.27599 0.27933 Eigenvalues --- 0.28191 0.34224 0.38793 0.42352 0.47915 Eigenvalues --- 0.68743 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 0.52710 -0.50782 -0.36850 -0.35312 -0.22826 A1 D2 D9 R2 D11 1 -0.18950 -0.09836 0.09659 -0.09557 0.09521 RFO step: Lambda0=7.311460191D-08 Lambda=-1.36054126D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00801182 RMS(Int)= 0.00004402 Iteration 2 RMS(Cart)= 0.00004582 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89907 0.00001 0.00000 -0.00004 -0.00004 1.89903 R2 2.62611 -0.00007 0.00000 -0.00029 -0.00029 2.62582 R3 2.65158 -0.00005 0.00000 -0.00027 -0.00027 2.65132 R4 2.05151 0.00000 0.00000 -0.00001 -0.00001 2.05150 R5 2.81606 -0.00003 0.00000 -0.00001 -0.00001 2.81605 R6 2.04710 0.00000 0.00000 0.00005 0.00005 2.04715 R7 2.80642 -0.00002 0.00000 0.00005 0.00005 2.80646 R8 2.07689 0.00000 0.00000 -0.00004 -0.00004 2.07685 R9 2.07956 0.00000 0.00000 -0.00005 -0.00005 2.07951 R10 2.07552 -0.00001 0.00000 0.00008 0.00008 2.07560 R11 2.07572 0.00000 0.00000 0.00005 0.00005 2.07577 R12 2.07685 0.00001 0.00000 0.00013 0.00013 2.07697 R13 2.07817 0.00000 0.00000 -0.00012 -0.00012 2.07806 A1 2.19376 0.00009 0.00000 0.00021 0.00021 2.19397 A2 2.18221 0.00010 0.00000 0.00029 0.00029 2.18250 A3 1.62009 -0.00019 0.00000 -0.00023 -0.00023 1.61986 A4 2.12117 0.00006 0.00000 -0.00015 -0.00015 2.12102 A5 2.10514 -0.00014 0.00000 -0.00011 -0.00011 2.10503 A6 2.02866 0.00008 0.00000 0.00036 0.00036 2.02901 A7 2.14693 0.00003 0.00000 0.00009 0.00009 2.14702 A8 2.07912 -0.00006 0.00000 0.00041 0.00041 2.07953 A9 2.05693 0.00003 0.00000 -0.00049 -0.00049 2.05643 A10 1.96099 -0.00001 0.00000 0.00010 0.00010 1.96109 A11 1.93787 0.00000 0.00000 0.00009 0.00009 1.93795 A12 1.94123 0.00000 0.00000 -0.00026 -0.00026 1.94097 A13 1.86581 0.00000 0.00000 0.00011 0.00011 1.86591 A14 1.87989 0.00000 0.00000 -0.00004 -0.00004 1.87985 A15 1.87390 0.00000 0.00000 0.00001 0.00001 1.87392 A16 1.93978 0.00000 0.00000 0.00017 0.00017 1.93994 A17 1.96916 -0.00004 0.00000 -0.00050 -0.00050 1.96867 A18 1.92939 0.00001 0.00000 0.00026 0.00026 1.92965 A19 1.87369 0.00001 0.00000 -0.00012 -0.00012 1.87357 A20 1.87779 0.00000 0.00000 -0.00010 -0.00010 1.87769 A21 1.87000 0.00002 0.00000 0.00030 0.00030 1.87031 D1 0.38006 -0.00001 0.00000 0.00048 0.00048 0.38054 D2 -2.49904 -0.00002 0.00000 0.00001 0.00001 -2.49903 D3 -2.02841 -0.00002 0.00000 0.00011 0.00011 -2.02830 D4 1.37567 -0.00003 0.00000 -0.00036 -0.00036 1.37531 D5 -1.52660 0.00003 0.00000 0.00085 0.00085 -1.52575 D6 1.63722 0.00004 0.00000 0.00059 0.00059 1.63781 D7 0.88920 0.00003 0.00000 0.00117 0.00117 0.89037 D8 -2.23017 0.00004 0.00000 0.00090 0.00090 -2.22926 D9 -2.22986 0.00003 0.00000 0.01387 0.01387 -2.21598 D10 -0.12419 0.00001 0.00000 0.01349 0.01349 -0.11070 D11 1.96936 0.00002 0.00000 0.01372 0.01372 1.98308 D12 1.16087 0.00002 0.00000 0.01350 0.01350 1.17436 D13 -3.01665 0.00000 0.00000 0.01311 0.01311 -3.00354 D14 -0.92310 0.00001 0.00000 0.01335 0.01335 -0.90975 D15 -0.40773 -0.00001 0.00000 0.01181 0.01181 -0.39593 D16 1.68085 -0.00001 0.00000 0.01207 0.01207 1.69292 D17 -2.51672 0.00000 0.00000 0.01197 0.01197 -2.50474 D18 2.75494 0.00000 0.00000 0.01155 0.01155 2.76649 D19 -1.43967 0.00000 0.00000 0.01181 0.01181 -1.42785 D20 0.64596 0.00001 0.00000 0.01171 0.01171 0.65767 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.022932 0.001800 NO RMS Displacement 0.008012 0.001200 NO Predicted change in Energy=-6.437063D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.331445 1.864061 0.257397 2 1 0 2.529651 1.259331 0.293496 3 6 0 4.475017 1.741994 1.037219 4 1 0 4.747801 0.799132 1.501056 5 6 0 4.068368 2.156794 -0.900060 6 1 0 4.895571 1.547175 -1.243058 7 6 0 3.728035 3.369516 -1.686854 8 1 0 2.695664 3.704250 -1.513607 9 1 0 4.386063 4.210470 -1.420896 10 1 0 3.844669 3.189932 -2.764141 11 6 0 5.184358 2.952838 1.538571 12 1 0 6.250422 2.925117 1.275255 13 1 0 4.770852 3.887013 1.133206 14 1 0 5.114309 3.015521 2.634206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004925 0.000000 3 C 1.389525 2.137881 0.000000 4 H 2.164908 2.567134 1.085607 0.000000 5 C 1.403016 2.144216 2.022492 2.840816 0.000000 6 H 2.190495 2.835741 2.326904 2.848081 1.083304 7 C 2.490741 3.132218 3.259967 4.220138 1.485115 8 H 2.631913 3.044800 3.677398 4.662528 2.157632 9 H 3.071567 3.885180 3.484770 4.506205 2.142379 10 H 3.339315 3.847809 4.116334 4.972271 2.142945 11 C 2.502025 3.386096 1.490188 2.197825 2.797506 12 H 3.268379 4.193188 2.146742 2.613171 3.175480 13 H 2.632731 3.554266 2.167450 3.109799 2.760673 14 H 3.186485 3.904303 2.140311 2.516095 3.784500 6 7 8 9 10 6 H 0.000000 7 C 2.209304 0.000000 8 H 3.092856 1.099023 0.000000 9 H 2.717420 1.100427 1.767004 0.000000 10 H 2.473204 1.098363 1.774422 1.771698 0.000000 11 C 3.129975 3.563407 4.009240 3.313210 4.512683 12 H 3.174310 3.915867 4.584877 3.520965 4.708980 13 H 3.337219 3.050904 3.368297 2.603099 4.066085 14 H 4.151754 4.551772 4.850622 4.289766 5.548383 11 12 13 14 11 C 0.000000 12 H 1.098451 0.000000 13 H 1.099086 1.770466 0.000000 14 H 1.099660 1.773605 1.769310 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.007524 0.984758 -0.414228 2 1 0 -0.133028 1.931472 -0.720583 3 6 0 1.154381 0.491682 0.195998 4 1 0 1.855238 1.148408 0.702015 5 6 0 -0.840470 0.285909 0.458108 6 1 0 -0.740608 0.325313 1.536080 7 6 0 -1.911900 -0.572726 -0.107886 8 1 0 -2.188436 -0.277312 -1.129703 9 1 0 -1.591944 -1.624586 -0.154331 10 1 0 -2.820049 -0.533192 0.508638 11 6 0 1.637616 -0.886910 -0.098334 12 1 0 1.785697 -1.460873 0.826454 13 1 0 0.941221 -1.456553 -0.729627 14 1 0 2.601474 -0.853714 -0.626659 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9935489 3.5318545 2.8901668 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4533996331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000238 0.000357 0.000205 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.851160161360E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0046 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 7 -0.000377248 0.000061871 -0.000008748 2 1 -0.000000884 -0.000027902 0.000004181 3 6 0.000191335 -0.000050028 -0.000001246 4 1 0.000015555 0.000002728 0.000016921 5 6 0.000224809 0.000006557 -0.000009434 6 1 -0.000017110 -0.000037759 -0.000014723 7 6 -0.000008092 0.000027691 0.000053309 8 1 -0.000003194 -0.000002935 -0.000013278 9 1 -0.000002960 -0.000006141 0.000008490 10 1 -0.000002289 0.000000639 0.000010149 11 6 -0.000022243 0.000040012 -0.000025444 12 1 -0.000002355 0.000005550 -0.000005433 13 1 -0.000001144 -0.000016891 -0.000016105 14 1 0.000005820 -0.000003393 0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377248 RMS 0.000076652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298338 RMS 0.000060418 Search for a saddle point. Step number 27 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07872 0.00033 0.00094 0.01230 0.02061 Eigenvalues --- 0.02135 0.04299 0.04533 0.04592 0.04627 Eigenvalues --- 0.04737 0.08229 0.09275 0.09863 0.10872 Eigenvalues --- 0.11079 0.11451 0.11720 0.12651 0.13205 Eigenvalues --- 0.13735 0.15886 0.23826 0.25706 0.25981 Eigenvalues --- 0.26010 0.26156 0.27081 0.27599 0.27934 Eigenvalues --- 0.28190 0.33413 0.38815 0.42372 0.47921 Eigenvalues --- 0.67850 Eigenvectors required to have negative eigenvalues: A3 D4 D5 D3 D6 1 -0.52876 0.51410 0.35590 0.35488 0.22355 A1 D2 R2 D13 D16 1 0.19661 0.11145 0.09675 0.08232 0.07921 RFO step: Lambda0=4.269855716D-07 Lambda=-1.27521789D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00736672 RMS(Int)= 0.00004903 Iteration 2 RMS(Cart)= 0.00005089 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89903 0.00002 0.00000 -0.00011 -0.00011 1.89892 R2 2.62582 0.00014 0.00000 0.00029 0.00029 2.62611 R3 2.65132 0.00007 0.00000 0.00032 0.00032 2.65164 R4 2.05150 0.00001 0.00000 -0.00002 -0.00002 2.05148 R5 2.81605 0.00000 0.00000 0.00002 0.00002 2.81607 R6 2.04715 0.00001 0.00000 -0.00009 -0.00009 2.04706 R7 2.80646 -0.00001 0.00000 -0.00006 -0.00006 2.80640 R8 2.07685 0.00000 0.00000 0.00004 0.00004 2.07690 R9 2.07951 0.00000 0.00000 0.00007 0.00007 2.07957 R10 2.07560 -0.00001 0.00000 -0.00015 -0.00015 2.07546 R11 2.07577 0.00000 0.00000 0.00004 0.00004 2.07581 R12 2.07697 -0.00001 0.00000 -0.00008 -0.00008 2.07689 R13 2.07806 0.00000 0.00000 -0.00003 -0.00003 2.07803 A1 2.19397 0.00013 0.00000 0.00042 0.00042 2.19439 A2 2.18250 0.00014 0.00000 0.00059 0.00059 2.18309 A3 1.61986 -0.00030 0.00000 0.00010 0.00010 1.61996 A4 2.12102 0.00008 0.00000 0.00018 0.00018 2.12121 A5 2.10503 -0.00013 0.00000 -0.00008 -0.00008 2.10495 A6 2.02901 0.00005 0.00000 -0.00004 -0.00004 2.02897 A7 2.14702 0.00003 0.00000 -0.00011 -0.00011 2.14692 A8 2.07953 -0.00008 0.00000 -0.00060 -0.00060 2.07893 A9 2.05643 0.00006 0.00000 0.00070 0.00070 2.05713 A10 1.96109 0.00001 0.00000 -0.00019 -0.00019 1.96090 A11 1.93795 -0.00001 0.00000 -0.00015 -0.00015 1.93781 A12 1.94097 0.00000 0.00000 0.00037 0.00037 1.94133 A13 1.86591 0.00000 0.00000 -0.00017 -0.00017 1.86574 A14 1.87985 -0.00001 0.00000 0.00009 0.00009 1.87995 A15 1.87392 0.00001 0.00000 0.00004 0.00004 1.87396 A16 1.93994 0.00000 0.00000 0.00000 0.00000 1.93994 A17 1.96867 -0.00003 0.00000 0.00002 0.00002 1.96869 A18 1.92965 0.00001 0.00000 0.00006 0.00006 1.92971 A19 1.87357 0.00000 0.00000 -0.00015 -0.00015 1.87342 A20 1.87769 0.00000 0.00000 -0.00006 -0.00006 1.87763 A21 1.87031 0.00002 0.00000 0.00012 0.00012 1.87043 D1 0.38054 -0.00003 0.00000 0.00013 0.00013 0.38067 D2 -2.49903 -0.00003 0.00000 -0.00016 -0.00016 -2.49919 D3 -2.02830 -0.00001 0.00000 -0.00123 -0.00123 -2.02954 D4 1.37531 -0.00002 0.00000 -0.00152 -0.00152 1.37379 D5 -1.52575 0.00004 0.00000 -0.00083 -0.00083 -1.52658 D6 1.63781 0.00005 0.00000 -0.00070 -0.00070 1.63711 D7 0.89037 0.00002 0.00000 0.00041 0.00041 0.89078 D8 -2.22926 0.00003 0.00000 0.00055 0.00055 -2.22871 D9 -2.21598 0.00001 0.00000 0.00415 0.00415 -2.21183 D10 -0.11070 0.00000 0.00000 0.00397 0.00397 -0.10673 D11 1.98308 0.00001 0.00000 0.00419 0.00419 1.98727 D12 1.17436 0.00000 0.00000 0.00385 0.00385 1.17821 D13 -3.00354 -0.00001 0.00000 0.00367 0.00367 -2.99987 D14 -0.90975 -0.00001 0.00000 0.00388 0.00388 -0.90587 D15 -0.39593 -0.00001 0.00000 -0.01594 -0.01594 -0.41187 D16 1.69292 -0.00001 0.00000 -0.01639 -0.01639 1.67653 D17 -2.50474 -0.00001 0.00000 -0.01619 -0.01619 -2.52094 D18 2.76649 0.00000 0.00000 -0.01580 -0.01580 2.75068 D19 -1.42785 0.00000 0.00000 -0.01625 -0.01625 -1.44410 D20 0.65767 0.00000 0.00000 -0.01605 -0.01605 0.64162 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.027339 0.001800 NO RMS Displacement 0.007367 0.001200 NO Predicted change in Energy=-4.240937D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.330457 1.864947 0.258265 2 1 0 2.527399 1.262061 0.295429 3 6 0 4.474219 1.742087 1.037958 4 1 0 4.745622 0.799602 1.503337 5 6 0 4.067385 2.156149 -0.899781 6 1 0 4.893506 1.545146 -1.242770 7 6 0 3.727932 3.369283 -1.686263 8 1 0 2.691074 3.695786 -1.524326 9 1 0 4.376353 4.214013 -1.408777 10 1 0 3.859137 3.195018 -2.762668 11 6 0 5.186075 2.952556 1.536681 12 1 0 6.251144 2.924295 1.269348 13 1 0 4.771675 3.886928 1.132796 14 1 0 5.120248 3.015271 2.632561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004866 0.000000 3 C 1.389678 2.138197 0.000000 4 H 2.165145 2.567766 1.085595 0.000000 5 C 1.403187 2.144639 2.022818 2.841690 0.000000 6 H 2.190548 2.836311 2.327296 2.849353 1.083255 7 C 2.490422 3.131895 3.259768 4.220486 1.485084 8 H 2.634087 3.043241 3.682641 4.666454 2.157492 9 H 3.064481 3.877754 3.479441 4.502774 2.142275 10 H 3.342847 3.855101 4.115105 4.972189 2.143120 11 C 2.502110 3.386302 1.490201 2.197800 2.796798 12 H 3.267249 4.192591 2.146769 2.614511 3.172377 13 H 2.632550 3.553573 2.167444 3.109592 2.760976 14 H 3.188083 3.906251 2.140352 2.514892 3.784713 6 7 8 9 10 6 H 0.000000 7 C 2.209689 0.000000 8 H 3.091154 1.099046 0.000000 9 H 2.723575 1.100462 1.766940 0.000000 10 H 2.470240 1.098286 1.774438 1.771690 0.000000 11 C 3.129177 3.561910 4.018356 3.304942 4.505990 12 H 3.171115 3.911553 4.590633 3.514338 4.695971 13 H 3.337978 3.050319 3.380197 2.592847 4.060308 14 H 4.151008 4.551495 4.862478 4.280511 5.543573 11 12 13 14 11 C 0.000000 12 H 1.098471 0.000000 13 H 1.099045 1.770350 0.000000 14 H 1.099645 1.773570 1.769346 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.007403 0.985250 -0.413846 2 1 0 -0.133288 1.931696 -0.720768 3 6 0 1.154735 0.491820 0.195548 4 1 0 1.856563 1.148267 0.700553 5 6 0 -0.840301 0.285935 0.458672 6 1 0 -0.740049 0.325164 1.536565 7 6 0 -1.911333 -0.572676 -0.108033 8 1 0 -2.198792 -0.266632 -1.123714 9 1 0 -1.584870 -1.621747 -0.170384 10 1 0 -2.814152 -0.546826 0.516851 11 6 0 1.636637 -0.887345 -0.098346 12 1 0 1.781334 -1.462125 0.826494 13 1 0 0.941029 -1.455575 -0.731705 14 1 0 2.601976 -0.855374 -0.624007 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9891858 3.5337771 2.8909949 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4567134772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000571 -0.000147 -0.000006 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.851156363406E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0046 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 7 -0.000003327 0.000095718 -0.000014221 2 1 0.000019214 -0.000031524 -0.000007909 3 6 -0.000010563 -0.000038117 -0.000091754 4 1 -0.000004308 0.000002638 -0.000010211 5 6 0.000034888 -0.000034575 0.000132561 6 1 -0.000015690 -0.000011928 0.000000077 7 6 -0.000000337 0.000008018 0.000017443 8 1 0.000001623 -0.000004799 -0.000001635 9 1 -0.000000303 -0.000003525 -0.000000091 10 1 -0.000002208 0.000001732 -0.000000914 11 6 -0.000006874 0.000019874 -0.000008400 12 1 0.000000120 -0.000000440 0.000000469 13 1 -0.000012238 -0.000003740 -0.000015738 14 1 0.000000003 0.000000667 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132561 RMS 0.000031859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164029 RMS 0.000037244 Search for a saddle point. Step number 28 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07518 0.00028 0.00112 0.01237 0.02062 Eigenvalues --- 0.02123 0.04280 0.04533 0.04591 0.04622 Eigenvalues --- 0.04734 0.08086 0.09270 0.09865 0.10869 Eigenvalues --- 0.11076 0.11423 0.11721 0.12645 0.13150 Eigenvalues --- 0.13732 0.15887 0.23548 0.25706 0.25981 Eigenvalues --- 0.26010 0.26156 0.27081 0.27598 0.27934 Eigenvalues --- 0.28189 0.32841 0.38837 0.42377 0.47927 Eigenvalues --- 0.67310 Eigenvectors required to have negative eigenvalues: A3 D4 D3 D5 D6 1 0.52918 -0.51594 -0.35496 -0.34556 -0.22428 A1 D2 D13 R2 D14 1 -0.20328 -0.12158 -0.10034 -0.09745 -0.09670 RFO step: Lambda0=1.353613659D-07 Lambda=-1.58120390D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093472 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89892 0.00000 0.00000 0.00002 0.00002 1.89895 R2 2.62611 -0.00010 0.00000 -0.00020 -0.00020 2.62591 R3 2.65164 -0.00012 0.00000 -0.00023 -0.00023 2.65141 R4 2.05148 -0.00001 0.00000 -0.00004 -0.00004 2.05143 R5 2.81607 0.00000 0.00000 0.00005 0.00005 2.81612 R6 2.04706 -0.00001 0.00000 -0.00002 -0.00002 2.04704 R7 2.80640 -0.00001 0.00000 0.00001 0.00001 2.80641 R8 2.07690 0.00000 0.00000 0.00000 0.00000 2.07689 R9 2.07957 0.00000 0.00000 -0.00001 -0.00001 2.07956 R10 2.07546 0.00000 0.00000 -0.00001 -0.00001 2.07545 R11 2.07581 0.00000 0.00000 -0.00002 -0.00002 2.07579 R12 2.07689 0.00001 0.00000 0.00002 0.00002 2.07692 R13 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 A1 2.19439 0.00006 0.00000 -0.00003 -0.00003 2.19436 A2 2.18309 0.00006 0.00000 -0.00003 -0.00003 2.18305 A3 1.61996 -0.00016 0.00000 0.00028 0.00028 1.62023 A4 2.12121 0.00003 0.00000 0.00009 0.00009 2.12130 A5 2.10495 -0.00008 0.00000 -0.00019 -0.00019 2.10476 A6 2.02897 0.00005 0.00000 0.00014 0.00014 2.02912 A7 2.14692 0.00000 0.00000 -0.00004 -0.00004 2.14688 A8 2.07893 -0.00002 0.00000 -0.00003 -0.00003 2.07890 A9 2.05713 0.00002 0.00000 0.00006 0.00006 2.05720 A10 1.96090 0.00000 0.00000 -0.00005 -0.00005 1.96085 A11 1.93781 0.00000 0.00000 0.00000 0.00000 1.93780 A12 1.94133 0.00000 0.00000 0.00005 0.00005 1.94139 A13 1.86574 0.00000 0.00000 0.00003 0.00003 1.86577 A14 1.87995 0.00000 0.00000 -0.00003 -0.00003 1.87992 A15 1.87396 0.00000 0.00000 0.00001 0.00001 1.87396 A16 1.93994 0.00000 0.00000 0.00002 0.00002 1.93996 A17 1.96869 -0.00003 0.00000 -0.00008 -0.00008 1.96861 A18 1.92971 0.00001 0.00000 0.00000 0.00000 1.92970 A19 1.87342 0.00001 0.00000 0.00005 0.00005 1.87348 A20 1.87763 0.00000 0.00000 0.00001 0.00001 1.87764 A21 1.87043 0.00001 0.00000 0.00000 0.00000 1.87043 D1 0.38067 -0.00002 0.00000 -0.00027 -0.00027 0.38039 D2 -2.49919 -0.00003 0.00000 -0.00050 -0.00050 -2.49969 D3 -2.02954 0.00002 0.00000 -0.00050 -0.00050 -2.03004 D4 1.37379 0.00001 0.00000 -0.00073 -0.00073 1.37306 D5 -1.52658 0.00003 0.00000 -0.00055 -0.00055 -1.52713 D6 1.63711 0.00003 0.00000 -0.00033 -0.00033 1.63678 D7 0.89078 -0.00001 0.00000 -0.00033 -0.00033 0.89046 D8 -2.22871 -0.00001 0.00000 -0.00010 -0.00010 -2.22882 D9 -2.21183 0.00000 0.00000 -0.00103 -0.00103 -2.21286 D10 -0.10673 0.00000 0.00000 -0.00100 -0.00100 -0.10773 D11 1.98727 0.00000 0.00000 -0.00105 -0.00105 1.98622 D12 1.17821 0.00000 0.00000 -0.00123 -0.00123 1.17698 D13 -2.99987 0.00000 0.00000 -0.00120 -0.00120 -3.00108 D14 -0.90587 -0.00001 0.00000 -0.00126 -0.00126 -0.90713 D15 -0.41187 0.00000 0.00000 -0.00097 -0.00097 -0.41284 D16 1.67653 0.00000 0.00000 -0.00097 -0.00097 1.67556 D17 -2.52094 0.00000 0.00000 -0.00093 -0.00093 -2.52187 D18 2.75068 0.00000 0.00000 -0.00075 -0.00075 2.74993 D19 -1.44410 0.00000 0.00000 -0.00076 -0.00076 -1.44486 D20 0.64162 0.00000 0.00000 -0.00072 -0.00072 0.64090 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003384 0.001800 NO RMS Displacement 0.000935 0.001200 YES Predicted change in Energy=-1.137878D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.330650 1.864847 0.258284 2 1 0 2.527502 1.262052 0.295354 3 6 0 4.474178 1.741846 1.038109 4 1 0 4.745310 0.799457 1.503790 5 6 0 4.067404 2.156234 -0.899677 6 1 0 4.893698 1.545466 -1.242635 7 6 0 3.727711 3.369416 -1.685988 8 1 0 2.690517 3.695139 -1.524640 9 1 0 4.375375 4.214472 -1.407748 10 1 0 3.859741 3.195651 -2.762369 11 6 0 5.186305 2.952415 1.536275 12 1 0 6.251607 2.923250 1.270003 13 1 0 4.772779 3.886590 1.131005 14 1 0 5.119448 3.016309 2.632027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004879 0.000000 3 C 1.389573 2.138092 0.000000 4 H 2.165087 2.567681 1.085572 0.000000 5 C 1.403064 2.144518 2.022919 2.842016 0.000000 6 H 2.190407 2.836304 2.327307 2.849807 1.083245 7 C 2.490297 3.131645 3.259893 4.220768 1.485088 8 H 2.634114 3.042838 3.683000 4.666748 2.157457 9 H 3.063961 3.877109 3.479348 4.502914 2.142272 10 H 3.342951 3.855299 4.115181 4.972533 2.143159 11 C 2.501904 3.386214 1.490226 2.197900 2.796374 12 H 3.267382 4.192670 2.146799 2.614209 3.172786 13 H 2.632266 3.553559 2.167422 3.109681 2.759594 14 H 3.187525 3.905847 2.140374 2.515418 3.784106 6 7 8 9 10 6 H 0.000000 7 C 2.209724 0.000000 8 H 3.091056 1.099044 0.000000 9 H 2.723879 1.100457 1.766951 0.000000 10 H 2.470175 1.098282 1.774414 1.771687 0.000000 11 C 3.128493 3.561511 4.018681 3.304189 4.505250 12 H 3.171050 3.912416 4.592081 3.515374 4.696301 13 H 3.336113 3.048784 3.380077 2.590503 4.058250 14 H 4.150584 4.550480 4.861933 4.278904 5.542430 11 12 13 14 11 C 0.000000 12 H 1.098463 0.000000 13 H 1.099058 1.770389 0.000000 14 H 1.099647 1.773571 1.769360 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.007489 0.985230 -0.413649 2 1 0 -0.133306 1.931671 -0.720580 3 6 0 1.154957 0.491915 0.195345 4 1 0 1.857106 1.148356 0.699863 5 6 0 -0.840132 0.285904 0.458745 6 1 0 -0.739619 0.324788 1.536615 7 6 0 -1.911297 -0.572480 -0.108062 8 1 0 -2.199435 -0.265555 -1.123282 9 1 0 -1.584592 -1.621402 -0.171565 10 1 0 -2.813767 -0.547439 0.517352 11 6 0 1.636238 -0.887541 -0.098324 12 1 0 1.782284 -1.461703 0.826678 13 1 0 0.939539 -1.456055 -0.730250 14 1 0 2.600764 -0.856063 -0.625507 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9894265 3.5343367 2.8912793 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4596936000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000059 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.851156209398E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0046 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 7 -0.000030618 0.000035360 0.000006049 2 1 0.000007001 -0.000010550 -0.000002660 3 6 0.000017456 -0.000033278 -0.000004797 4 1 -0.000003110 0.000003446 0.000002476 5 6 0.000023382 0.000003491 0.000007148 6 1 -0.000000678 -0.000000970 0.000001222 7 6 -0.000010640 -0.000000393 0.000001019 8 1 0.000000640 -0.000000067 -0.000002294 9 1 0.000001324 -0.000002270 -0.000000619 10 1 0.000000261 0.000000772 -0.000000754 11 6 -0.000002677 0.000007747 0.000001325 12 1 -0.000000299 0.000000661 -0.000001685 13 1 -0.000002969 -0.000002656 -0.000006320 14 1 0.000000927 -0.000001294 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035360 RMS 0.000010609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025853 RMS 0.000006417 Search for a saddle point. Step number 29 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07009 0.00004 0.00102 0.01234 0.02052 Eigenvalues --- 0.02145 0.04237 0.04531 0.04588 0.04619 Eigenvalues --- 0.04715 0.08012 0.09270 0.09867 0.10867 Eigenvalues --- 0.11071 0.11404 0.11722 0.12640 0.13111 Eigenvalues --- 0.13723 0.15872 0.23221 0.25706 0.25981 Eigenvalues --- 0.26010 0.26155 0.27082 0.27600 0.27934 Eigenvalues --- 0.28189 0.32311 0.38853 0.42401 0.47934 Eigenvalues --- 0.66846 Eigenvectors required to have negative eigenvalues: A3 D4 D3 D5 D6 1 -0.52741 0.51916 0.35746 0.33343 0.23040 A1 D2 R2 D13 D14 1 0.21285 0.13661 0.09542 0.09435 0.09121 RFO step: Lambda0=1.100840433D-09 Lambda=-2.61665326D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01460188 RMS(Int)= 0.00018942 Iteration 2 RMS(Cart)= 0.00019741 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89895 0.00000 0.00000 0.00048 0.00048 1.89943 R2 2.62591 0.00000 0.00000 0.00056 0.00056 2.62647 R3 2.65141 0.00000 0.00000 0.00048 0.00048 2.65188 R4 2.05143 0.00000 0.00000 -0.00042 -0.00042 2.05102 R5 2.81612 0.00000 0.00000 0.00043 0.00043 2.81655 R6 2.04704 0.00000 0.00000 -0.00013 -0.00013 2.04691 R7 2.80641 0.00000 0.00000 0.00005 0.00005 2.80645 R8 2.07689 0.00000 0.00000 -0.00006 -0.00006 2.07683 R9 2.07956 0.00000 0.00000 0.00011 0.00011 2.07967 R10 2.07545 0.00000 0.00000 -0.00012 -0.00012 2.07533 R11 2.07579 0.00000 0.00000 -0.00004 -0.00004 2.07576 R12 2.07692 0.00000 0.00000 -0.00006 -0.00006 2.07686 R13 2.07803 0.00000 0.00000 -0.00006 -0.00006 2.07798 A1 2.19436 0.00000 0.00000 -0.00132 -0.00133 2.19303 A2 2.18305 0.00001 0.00000 -0.00200 -0.00201 2.18104 A3 1.62023 -0.00002 0.00000 -0.00021 -0.00021 1.62002 A4 2.12130 0.00001 0.00000 0.00059 0.00059 2.12189 A5 2.10476 -0.00003 0.00000 -0.00120 -0.00120 2.10356 A6 2.02912 0.00001 0.00000 0.00007 0.00007 2.02918 A7 2.14688 0.00000 0.00000 -0.00005 -0.00005 2.14683 A8 2.07890 0.00000 0.00000 -0.00072 -0.00072 2.07818 A9 2.05720 0.00000 0.00000 0.00081 0.00081 2.05800 A10 1.96085 0.00000 0.00000 0.00001 0.00001 1.96086 A11 1.93780 0.00000 0.00000 -0.00057 -0.00057 1.93724 A12 1.94139 0.00000 0.00000 0.00071 0.00071 1.94209 A13 1.86577 0.00000 0.00000 0.00007 0.00007 1.86584 A14 1.87992 0.00000 0.00000 0.00010 0.00010 1.88002 A15 1.87396 0.00000 0.00000 -0.00035 -0.00035 1.87362 A16 1.93996 0.00000 0.00000 -0.00013 -0.00013 1.93983 A17 1.96861 -0.00001 0.00000 -0.00032 -0.00032 1.96829 A18 1.92970 0.00000 0.00000 0.00002 0.00002 1.92973 A19 1.87348 0.00000 0.00000 0.00003 0.00003 1.87350 A20 1.87764 0.00000 0.00000 0.00015 0.00015 1.87779 A21 1.87043 0.00001 0.00000 0.00029 0.00029 1.87072 D1 0.38039 -0.00001 0.00000 -0.00610 -0.00610 0.37429 D2 -2.49969 -0.00001 0.00000 -0.00363 -0.00363 -2.50331 D3 -2.03004 0.00000 0.00000 -0.00168 -0.00168 -2.03172 D4 1.37306 0.00000 0.00000 0.00080 0.00080 1.37386 D5 -1.52713 0.00001 0.00000 0.00022 0.00022 -1.52692 D6 1.63678 0.00000 0.00000 -0.00177 -0.00178 1.63500 D7 0.89046 -0.00001 0.00000 -0.00374 -0.00374 0.88672 D8 -2.22882 -0.00001 0.00000 -0.00573 -0.00573 -2.23455 D9 -2.21286 0.00000 0.00000 -0.00601 -0.00601 -2.21887 D10 -0.10773 0.00000 0.00000 -0.00630 -0.00630 -0.11403 D11 1.98622 0.00000 0.00000 -0.00614 -0.00614 1.98009 D12 1.17698 0.00000 0.00000 -0.00376 -0.00376 1.17322 D13 -3.00108 0.00000 0.00000 -0.00404 -0.00404 -3.00512 D14 -0.90713 0.00000 0.00000 -0.00388 -0.00388 -0.91100 D15 -0.41284 0.00000 0.00000 -0.03045 -0.03045 -0.44328 D16 1.67556 0.00000 0.00000 -0.03074 -0.03074 1.64482 D17 -2.52187 0.00000 0.00000 -0.03109 -0.03109 -2.55295 D18 2.74993 0.00000 0.00000 -0.03233 -0.03233 2.71760 D19 -1.44486 0.00000 0.00000 -0.03263 -0.03263 -1.47748 D20 0.64090 0.00000 0.00000 -0.03297 -0.03297 0.60793 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.046664 0.001800 NO RMS Displacement 0.014602 0.001200 NO Predicted change in Energy=-1.326503D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.329674 1.870126 0.261521 2 1 0 2.525675 1.268068 0.298997 3 6 0 4.474747 1.741789 1.038742 4 1 0 4.742272 0.799009 1.505204 5 6 0 4.065352 2.158099 -0.898284 6 1 0 4.890110 1.545332 -1.241166 7 6 0 3.724017 3.369147 -1.687214 8 1 0 2.678093 3.676940 -1.548883 9 1 0 4.350972 4.223257 -1.389630 10 1 0 3.884435 3.203515 -2.760954 11 6 0 5.192038 2.950264 1.535269 12 1 0 6.257805 2.914633 1.271738 13 1 0 4.784383 3.885166 1.125833 14 1 0 5.122652 3.017796 2.630616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005133 0.000000 3 C 1.389870 2.137876 0.000000 4 H 2.165519 2.566759 1.085352 0.000000 5 C 1.403317 2.143885 2.023114 2.842903 0.000000 6 H 2.190553 2.835406 2.325748 2.849807 1.083179 7 C 2.490007 3.129791 3.262319 4.223030 1.485112 8 H 2.639450 3.039829 3.697105 4.676620 2.157463 9 H 3.050668 3.862164 3.474190 4.500961 2.141933 10 H 3.349782 3.867232 4.113733 4.971683 2.143634 11 C 2.501507 3.386391 1.490455 2.197974 2.796270 12 H 3.268866 4.193589 2.146892 2.612893 3.176190 13 H 2.631274 3.554522 2.167378 3.109672 2.756232 14 H 3.185047 3.904136 2.140569 2.516795 3.782868 6 7 8 9 10 6 H 0.000000 7 C 2.210211 0.000000 8 H 3.087307 1.099013 0.000000 9 H 2.735689 1.100514 1.767017 0.000000 10 H 2.463881 1.098219 1.774403 1.771457 0.000000 11 C 3.126274 3.565803 4.044747 3.298931 4.497944 12 H 3.171791 3.921997 4.620752 3.525817 4.688170 13 H 3.329968 3.050227 3.410855 2.574822 4.047428 14 H 4.148846 4.552282 4.886568 4.267435 5.535042 11 12 13 14 11 C 0.000000 12 H 1.098442 0.000000 13 H 1.099028 1.770365 0.000000 14 H 1.099617 1.773630 1.769499 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.007168 0.983764 -0.413780 2 1 0 -0.135113 1.931225 -0.717699 3 6 0 1.155492 0.492355 0.195815 4 1 0 1.857620 1.149649 0.698777 5 6 0 -0.839502 0.283493 0.459186 6 1 0 -0.736909 0.320531 1.536859 7 6 0 -1.913705 -0.570870 -0.108008 8 1 0 -2.224933 -0.241319 -1.109189 9 1 0 -1.577848 -1.614419 -0.204630 10 1 0 -2.803765 -0.571515 0.535326 11 6 0 1.638073 -0.886672 -0.098900 12 1 0 1.790395 -1.459278 0.826031 13 1 0 0.938727 -1.457200 -0.726016 14 1 0 2.599506 -0.853864 -0.631561 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0060300 3.5282947 2.8891142 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4507174976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001276 -0.000559 -0.000209 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.851180059028E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0046 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 7 0.000459252 -0.000223896 -0.000132157 2 1 0.000008471 0.000082338 0.000050702 3 6 -0.000270020 0.000360495 0.000172514 4 1 0.000017506 -0.000065078 -0.000027798 5 6 -0.000367899 -0.000110636 -0.000121621 6 1 0.000027516 0.000049859 -0.000023950 7 6 0.000173591 0.000001359 0.000041334 8 1 -0.000000638 -0.000011019 0.000056955 9 1 -0.000022421 0.000049948 -0.000010896 10 1 -0.000010950 -0.000024600 0.000020762 11 6 -0.000022301 -0.000136844 -0.000065086 12 1 0.000000085 -0.000002996 0.000001254 13 1 0.000007585 0.000026813 0.000033965 14 1 0.000000221 0.000004258 0.000004021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459252 RMS 0.000134252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362162 RMS 0.000080440 Search for a saddle point. Step number 30 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06856 0.00039 0.00121 0.01242 0.02000 Eigenvalues --- 0.02164 0.04223 0.04529 0.04590 0.04613 Eigenvalues --- 0.04715 0.07958 0.09272 0.09867 0.10866 Eigenvalues --- 0.11069 0.11405 0.11724 0.12639 0.13115 Eigenvalues --- 0.13710 0.15875 0.23017 0.25706 0.25981 Eigenvalues --- 0.26010 0.26155 0.27080 0.27600 0.27934 Eigenvalues --- 0.28189 0.31997 0.38869 0.42420 0.47935 Eigenvalues --- 0.66397 Eigenvectors required to have negative eigenvalues: A3 D4 D3 D5 D6 1 -0.52871 0.52040 0.35485 0.32647 0.22749 A1 D2 D13 R2 D14 1 0.21519 0.13852 0.09785 0.09724 0.09593 RFO step: Lambda0=1.132837535D-06 Lambda=-5.88354573D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01397898 RMS(Int)= 0.00017240 Iteration 2 RMS(Cart)= 0.00017973 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89943 -0.00005 0.00000 -0.00044 -0.00044 1.89898 R2 2.62647 -0.00017 0.00000 -0.00053 -0.00053 2.62595 R3 2.65188 -0.00008 0.00000 -0.00043 -0.00043 2.65145 R4 2.05102 0.00005 0.00000 0.00038 0.00038 2.05140 R5 2.81655 -0.00010 0.00000 -0.00041 -0.00041 2.81614 R6 2.04691 0.00000 0.00000 0.00011 0.00011 2.04702 R7 2.80645 -0.00008 0.00000 -0.00005 -0.00005 2.80641 R8 2.07683 0.00000 0.00000 0.00005 0.00005 2.07689 R9 2.07967 0.00002 0.00000 -0.00010 -0.00010 2.07957 R10 2.07533 -0.00002 0.00000 0.00011 0.00011 2.07545 R11 2.07576 0.00000 0.00000 0.00004 0.00004 2.07580 R12 2.07686 0.00001 0.00000 0.00006 0.00006 2.07693 R13 2.07798 0.00000 0.00000 0.00004 0.00004 2.07802 A1 2.19303 -0.00010 0.00000 0.00118 0.00118 2.19421 A2 2.18104 -0.00012 0.00000 0.00185 0.00185 2.18289 A3 1.62002 0.00036 0.00000 0.00020 0.00020 1.62022 A4 2.12189 -0.00010 0.00000 -0.00054 -0.00055 2.12134 A5 2.10356 0.00015 0.00000 0.00108 0.00108 2.10464 A6 2.02918 -0.00004 0.00000 -0.00002 -0.00002 2.02917 A7 2.14683 0.00008 0.00000 0.00006 0.00006 2.14690 A8 2.07818 -0.00004 0.00000 0.00067 0.00066 2.07885 A9 2.05800 -0.00004 0.00000 -0.00076 -0.00076 2.05724 A10 1.96086 -0.00008 0.00000 -0.00001 -0.00001 1.96085 A11 1.93724 0.00009 0.00000 0.00055 0.00055 1.93779 A12 1.94209 -0.00003 0.00000 -0.00068 -0.00068 1.94141 A13 1.86584 -0.00002 0.00000 -0.00007 -0.00007 1.86577 A14 1.88002 0.00004 0.00000 -0.00009 -0.00009 1.87993 A15 1.87362 0.00000 0.00000 0.00032 0.00032 1.87394 A16 1.93983 -0.00001 0.00000 0.00013 0.00013 1.93996 A17 1.96829 0.00006 0.00000 0.00026 0.00026 1.96855 A18 1.92973 -0.00001 0.00000 0.00000 0.00000 1.92973 A19 1.87350 -0.00001 0.00000 -0.00004 -0.00004 1.87346 A20 1.87779 0.00000 0.00000 -0.00015 -0.00015 1.87765 A21 1.87072 -0.00003 0.00000 -0.00024 -0.00024 1.87048 D1 0.37429 0.00011 0.00000 0.00555 0.00555 0.37985 D2 -2.50331 0.00008 0.00000 0.00320 0.00321 -2.50011 D3 -2.03172 -0.00003 0.00000 0.00152 0.00152 -2.03020 D4 1.37386 -0.00007 0.00000 -0.00083 -0.00083 1.37303 D5 -1.52692 -0.00005 0.00000 0.00000 0.00000 -1.52692 D6 1.63500 0.00001 0.00000 0.00185 0.00185 1.63685 D7 0.88672 0.00010 0.00000 0.00358 0.00358 0.89030 D8 -2.23455 0.00017 0.00000 0.00543 0.00543 -2.22912 D9 -2.21887 0.00001 0.00000 0.00637 0.00637 -2.21251 D10 -0.11403 0.00003 0.00000 0.00659 0.00659 -0.10744 D11 1.98009 0.00002 0.00000 0.00646 0.00646 1.98655 D12 1.17322 -0.00002 0.00000 0.00423 0.00423 1.17745 D13 -3.00512 0.00000 0.00000 0.00445 0.00445 -3.00067 D14 -0.91100 0.00000 0.00000 0.00432 0.00432 -0.90668 D15 -0.44328 -0.00002 0.00000 0.02908 0.02908 -0.41421 D16 1.64482 -0.00004 0.00000 0.02937 0.02937 1.67418 D17 -2.55295 0.00000 0.00000 0.02969 0.02969 -2.52327 D18 2.71760 0.00004 0.00000 0.03082 0.03082 2.74843 D19 -1.47748 0.00002 0.00000 0.03111 0.03111 -1.44637 D20 0.60793 0.00006 0.00000 0.03143 0.03143 0.63937 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.044302 0.001800 NO RMS Displacement 0.013980 0.001200 NO Predicted change in Energy=-2.392381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.330565 1.865133 0.258442 2 1 0 2.527439 1.262273 0.295457 3 6 0 4.474126 1.741829 1.038202 4 1 0 4.744992 0.799440 1.503999 5 6 0 4.067349 2.156325 -0.899577 6 1 0 4.893551 1.545428 -1.242508 7 6 0 3.727627 3.369403 -1.686033 8 1 0 2.690019 3.694330 -1.525767 9 1 0 4.374366 4.214877 -1.406905 10 1 0 3.860991 3.195974 -2.762302 11 6 0 5.186519 2.952325 1.536202 12 1 0 6.251726 2.923105 1.269550 13 1 0 4.772905 3.886518 1.131057 14 1 0 5.120049 3.016183 2.631973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004898 0.000000 3 C 1.389590 2.138044 0.000000 4 H 2.165114 2.567553 1.085556 0.000000 5 C 1.403087 2.144471 2.022934 2.842097 0.000000 6 H 2.190431 2.836194 2.327257 2.849888 1.083239 7 C 2.490276 3.131573 3.260018 4.220906 1.485087 8 H 2.634324 3.042727 3.683645 4.667203 2.157455 9 H 3.063365 3.876474 3.479148 4.502881 2.142261 10 H 3.343260 3.855833 4.115131 4.972540 2.143175 11 C 2.501844 3.386211 1.490238 2.197929 2.796280 12 H 3.267235 4.192556 2.146811 2.614414 3.172470 13 H 2.632071 3.553449 2.167391 3.109649 2.759502 14 H 3.187604 3.906038 2.140398 2.515341 3.784096 6 7 8 9 10 6 H 0.000000 7 C 2.209747 0.000000 8 H 3.090886 1.099042 0.000000 9 H 2.724434 1.100460 1.766954 0.000000 10 H 2.469870 1.098280 1.774416 1.771671 0.000000 11 C 3.128325 3.561618 4.019794 3.303863 4.504834 12 H 3.170657 3.912254 4.592858 3.515190 4.695306 13 H 3.336026 3.048936 3.381429 2.589961 4.057915 14 H 4.150424 4.550690 4.863305 4.278486 5.542180 11 12 13 14 11 C 0.000000 12 H 1.098464 0.000000 13 H 1.099062 1.770383 0.000000 14 H 1.099641 1.773571 1.769391 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.007506 0.985163 -0.413665 2 1 0 -0.133336 1.931713 -0.720303 3 6 0 1.155021 0.491941 0.195353 4 1 0 1.857216 1.148418 0.699726 5 6 0 -0.840066 0.285789 0.458775 6 1 0 -0.739466 0.324592 1.536634 7 6 0 -1.911394 -0.572369 -0.108063 8 1 0 -2.200583 -0.264373 -1.122657 9 1 0 -1.584298 -1.621078 -0.173094 10 1 0 -2.813304 -0.548476 0.518199 11 6 0 1.636238 -0.887544 -0.098349 12 1 0 1.781971 -1.461831 0.826626 13 1 0 0.939574 -1.455877 -0.730483 14 1 0 2.600894 -0.856134 -0.625286 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9900809 3.5341815 2.8912450 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4596348681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001208 0.000539 0.000215 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.851156094787E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0046 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 7 -0.000007446 0.000014132 -0.000000875 2 1 0.000004836 -0.000003265 -0.000000887 3 6 0.000002028 -0.000005620 0.000002386 4 1 0.000000999 -0.000000512 -0.000000220 5 6 -0.000000208 -0.000005084 -0.000000872 6 1 0.000001661 0.000001615 0.000001574 7 6 0.000000376 0.000000614 0.000002320 8 1 0.000000121 -0.000000467 0.000000457 9 1 0.000000332 0.000000039 -0.000000557 10 1 -0.000000692 -0.000000372 0.000000118 11 6 -0.000001157 -0.000000516 -0.000001425 12 1 -0.000000013 0.000000033 -0.000000214 13 1 -0.000000881 -0.000000325 -0.000001809 14 1 0.000000045 -0.000000271 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014132 RMS 0.000003021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006737 RMS 0.000001853 Search for a saddle point. Step number 31 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06561 0.00031 0.00116 0.01188 0.02009 Eigenvalues --- 0.02207 0.04199 0.04529 0.04589 0.04610 Eigenvalues --- 0.04706 0.07865 0.09268 0.09866 0.10864 Eigenvalues --- 0.11066 0.11385 0.11724 0.12633 0.13077 Eigenvalues --- 0.13700 0.15875 0.22760 0.25706 0.25980 Eigenvalues --- 0.26010 0.26155 0.27080 0.27600 0.27934 Eigenvalues --- 0.28188 0.31657 0.38890 0.42442 0.47941 Eigenvalues --- 0.66070 Eigenvectors required to have negative eigenvalues: A3 D4 D3 D5 D6 1 0.52821 -0.52138 -0.35537 -0.31352 -0.23104 A1 D2 D13 D12 D14 1 -0.22460 -0.15071 -0.10039 -0.10003 -0.09978 RFO step: Lambda0=1.345388384D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050591 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89898 0.00000 0.00000 0.00000 0.00000 1.89898 R2 2.62595 0.00000 0.00000 0.00002 0.00002 2.62596 R3 2.65145 0.00000 0.00000 0.00002 0.00002 2.65147 R4 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R5 2.81614 0.00000 0.00000 0.00000 0.00000 2.81614 R6 2.04702 0.00000 0.00000 0.00000 0.00000 2.04703 R7 2.80641 0.00000 0.00000 0.00000 0.00000 2.80641 R8 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 R9 2.07957 0.00000 0.00000 0.00000 0.00000 2.07956 R10 2.07545 0.00000 0.00000 0.00001 0.00001 2.07546 R11 2.07580 0.00000 0.00000 0.00000 0.00000 2.07579 R12 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 R13 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A1 2.19421 0.00000 0.00000 -0.00002 -0.00002 2.19419 A2 2.18289 0.00000 0.00000 -0.00003 -0.00003 2.18286 A3 1.62022 0.00000 0.00000 0.00000 0.00000 1.62023 A4 2.12134 0.00000 0.00000 0.00002 0.00002 2.12136 A5 2.10464 -0.00001 0.00000 -0.00001 -0.00001 2.10463 A6 2.02917 0.00000 0.00000 -0.00001 -0.00001 2.02916 A7 2.14690 0.00000 0.00000 0.00000 0.00000 2.14689 A8 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A9 2.05724 0.00000 0.00000 0.00000 0.00000 2.05724 A10 1.96085 0.00000 0.00000 0.00003 0.00003 1.96088 A11 1.93779 0.00000 0.00000 0.00000 0.00000 1.93779 A12 1.94141 0.00000 0.00000 -0.00003 -0.00003 1.94139 A13 1.86577 0.00000 0.00000 0.00002 0.00002 1.86579 A14 1.87993 0.00000 0.00000 -0.00002 -0.00002 1.87990 A15 1.87394 0.00000 0.00000 0.00000 0.00000 1.87394 A16 1.93996 0.00000 0.00000 0.00000 0.00000 1.93996 A17 1.96855 0.00000 0.00000 0.00001 0.00001 1.96855 A18 1.92973 0.00000 0.00000 0.00000 0.00000 1.92972 A19 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A20 1.87765 0.00000 0.00000 0.00000 0.00000 1.87765 A21 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 D1 0.37985 0.00000 0.00000 -0.00008 -0.00008 0.37977 D2 -2.50011 0.00000 0.00000 -0.00009 -0.00009 -2.50020 D3 -2.03020 0.00000 0.00000 -0.00002 -0.00002 -2.03022 D4 1.37303 0.00000 0.00000 -0.00003 -0.00003 1.37299 D5 -1.52692 0.00000 0.00000 -0.00004 -0.00004 -1.52696 D6 1.63685 0.00000 0.00000 0.00003 0.00003 1.63689 D7 0.89030 0.00000 0.00000 -0.00009 -0.00009 0.89020 D8 -2.22912 0.00000 0.00000 -0.00002 -0.00002 -2.22914 D9 -2.21251 0.00000 0.00000 -0.00032 -0.00032 -2.21283 D10 -0.10744 0.00000 0.00000 -0.00032 -0.00032 -0.10776 D11 1.98655 0.00000 0.00000 -0.00032 -0.00032 1.98623 D12 1.17745 0.00000 0.00000 -0.00034 -0.00034 1.17711 D13 -3.00067 0.00000 0.00000 -0.00034 -0.00034 -3.00100 D14 -0.90668 0.00000 0.00000 -0.00034 -0.00034 -0.90702 D15 -0.41421 0.00000 0.00000 0.00110 0.00110 -0.41310 D16 1.67418 0.00000 0.00000 0.00115 0.00115 1.67533 D17 -2.52327 0.00000 0.00000 0.00113 0.00113 -2.52213 D18 2.74843 0.00000 0.00000 0.00117 0.00117 2.74960 D19 -1.44637 0.00000 0.00000 0.00121 0.00121 -1.44515 D20 0.63937 0.00000 0.00000 0.00120 0.00120 0.64056 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001904 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-2.281647D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.330620 1.865020 0.258360 2 1 0 2.527584 1.262032 0.295267 3 6 0 4.474155 1.741787 1.038186 4 1 0 4.745098 0.799410 1.503961 5 6 0 4.067442 2.156366 -0.899608 6 1 0 4.893782 1.545622 -1.242483 7 6 0 3.727621 3.369442 -1.686025 8 1 0 2.690304 3.694904 -1.524973 9 1 0 4.375015 4.214658 -1.407643 10 1 0 3.859984 3.195695 -2.762371 11 6 0 5.186405 2.952334 1.536266 12 1 0 6.251695 2.923065 1.269959 13 1 0 4.772935 3.886487 1.130880 14 1 0 5.119583 3.016323 2.632010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004900 0.000000 3 C 1.389600 2.138044 0.000000 4 H 2.165131 2.567553 1.085555 0.000000 5 C 1.403096 2.144463 2.022952 2.842127 0.000000 6 H 2.190438 2.836192 2.327234 2.849893 1.083240 7 C 2.490287 3.131578 3.260046 4.220939 1.485087 8 H 2.634152 3.042798 3.683283 4.666958 2.157473 9 H 3.063842 3.876971 3.479511 4.503145 2.142258 10 H 3.343013 3.855320 4.115251 4.972644 2.143159 11 C 2.501846 3.386226 1.490238 2.197926 2.796270 12 H 3.267334 4.192619 2.146809 2.614288 3.172666 13 H 2.632089 3.553535 2.167395 3.109663 2.759333 14 H 3.187491 3.905939 2.140396 2.515439 3.784025 6 7 8 9 10 6 H 0.000000 7 C 2.209746 0.000000 8 H 3.091040 1.099040 0.000000 9 H 2.723995 1.100457 1.766964 0.000000 10 H 2.470129 1.098284 1.774405 1.771675 0.000000 11 C 3.128244 3.561627 4.019094 3.304303 4.505208 12 H 3.170748 3.912549 4.592481 3.515635 4.696200 13 H 3.335731 3.048766 3.380475 2.590393 4.058088 14 H 4.150378 4.550568 4.862342 4.278923 5.542392 11 12 13 14 11 C 0.000000 12 H 1.098463 0.000000 13 H 1.099062 1.770383 0.000000 14 H 1.099642 1.773572 1.769390 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.007511 0.985171 -0.413659 2 1 0 -0.133339 1.931744 -0.720230 3 6 0 1.155040 0.491942 0.195348 4 1 0 1.857253 1.148402 0.699717 5 6 0 -0.840063 0.285776 0.458775 6 1 0 -0.739408 0.324498 1.536633 7 6 0 -1.911408 -0.572355 -0.108070 8 1 0 -2.199852 -0.265039 -1.123080 9 1 0 -1.584740 -1.621260 -0.172048 10 1 0 -2.813698 -0.547549 0.517618 11 6 0 1.636231 -0.887551 -0.098356 12 1 0 1.782287 -1.461727 0.826636 13 1 0 0.939399 -1.455991 -0.730208 14 1 0 2.600719 -0.856147 -0.625604 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9900863 3.5341559 2.8912227 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4594610158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000003 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.851156068752E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0046 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 7 0.000009752 0.000012572 -0.000001777 2 1 0.000004697 -0.000002667 0.000000034 3 6 -0.000006191 -0.000003318 -0.000000354 4 1 -0.000000821 -0.000000549 -0.000000811 5 6 -0.000006548 -0.000005618 0.000004030 6 1 0.000000619 0.000001705 0.000000147 7 6 0.000001264 -0.000000217 0.000001490 8 1 0.000000276 -0.000000785 0.000000761 9 1 -0.000000234 0.000000681 -0.000000525 10 1 0.000000017 -0.000000272 0.000000017 11 6 -0.000001816 -0.000001268 -0.000000891 12 1 -0.000000079 0.000000089 -0.000000583 13 1 -0.000001256 0.000000021 -0.000001594 14 1 0.000000320 -0.000000373 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012572 RMS 0.000003262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009966 RMS 0.000002411 Search for a saddle point. Step number 32 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06400 0.00031 0.00116 0.00775 0.02151 Eigenvalues --- 0.02245 0.04019 0.04530 0.04570 0.04592 Eigenvalues --- 0.04662 0.07701 0.09269 0.09872 0.10863 Eigenvalues --- 0.11065 0.11371 0.11740 0.12627 0.13047 Eigenvalues --- 0.13660 0.15884 0.22431 0.25705 0.25980 Eigenvalues --- 0.26010 0.26155 0.27076 0.27593 0.27933 Eigenvalues --- 0.28177 0.31294 0.38899 0.42464 0.47948 Eigenvalues --- 0.65482 Eigenvectors required to have negative eigenvalues: A3 D4 D3 D5 A1 1 -0.53004 0.51780 0.35210 0.29535 0.24067 D6 D2 D13 D14 D12 1 0.22791 0.17020 0.10188 0.10180 0.10110 RFO step: Lambda0=3.600794662D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025646 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89898 0.00000 0.00000 0.00002 0.00002 1.89900 R2 2.62596 -0.00001 0.00000 -0.00002 -0.00002 2.62594 R3 2.65147 -0.00001 0.00000 0.00000 0.00000 2.65147 R4 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R5 2.81614 0.00000 0.00000 -0.00001 -0.00001 2.81614 R6 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R7 2.80641 0.00000 0.00000 0.00000 0.00000 2.80640 R8 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 R9 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 R10 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 R11 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 R12 2.07693 0.00000 0.00000 0.00001 0.00001 2.07693 R13 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A1 2.19419 0.00000 0.00000 -0.00010 -0.00010 2.19409 A2 2.18286 0.00000 0.00000 -0.00010 -0.00010 2.18276 A3 1.62023 0.00000 0.00000 0.00001 0.00001 1.62024 A4 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A5 2.10463 -0.00001 0.00000 -0.00001 -0.00001 2.10462 A6 2.02916 0.00000 0.00000 0.00002 0.00002 2.02918 A7 2.14689 0.00000 0.00000 0.00002 0.00002 2.14691 A8 2.07885 0.00000 0.00000 0.00001 0.00001 2.07886 A9 2.05724 0.00000 0.00000 -0.00002 -0.00002 2.05722 A10 1.96088 0.00000 0.00000 -0.00001 -0.00001 1.96087 A11 1.93779 0.00000 0.00000 0.00002 0.00002 1.93781 A12 1.94139 0.00000 0.00000 -0.00001 -0.00001 1.94137 A13 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A14 1.87990 0.00000 0.00000 0.00000 0.00000 1.87991 A15 1.87394 0.00000 0.00000 0.00000 0.00000 1.87394 A16 1.93996 0.00000 0.00000 0.00000 0.00000 1.93997 A17 1.96855 0.00000 0.00000 -0.00002 -0.00002 1.96853 A18 1.92972 0.00000 0.00000 0.00001 0.00001 1.92973 A19 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A20 1.87765 0.00000 0.00000 0.00000 0.00000 1.87765 A21 1.87048 0.00000 0.00000 0.00001 0.00001 1.87049 D1 0.37977 0.00000 0.00000 -0.00022 -0.00022 0.37954 D2 -2.50020 0.00000 0.00000 -0.00024 -0.00024 -2.50044 D3 -2.03022 0.00000 0.00000 0.00000 0.00000 -2.03022 D4 1.37299 0.00000 0.00000 -0.00001 -0.00001 1.37298 D5 -1.52696 0.00000 0.00000 0.00019 0.00019 -1.52677 D6 1.63689 0.00000 0.00000 0.00027 0.00027 1.63716 D7 0.89020 0.00000 0.00000 -0.00004 -0.00004 0.89017 D8 -2.22914 0.00000 0.00000 0.00005 0.00005 -2.22909 D9 -2.21283 0.00000 0.00000 0.00028 0.00028 -2.21255 D10 -0.10776 0.00000 0.00000 0.00026 0.00026 -0.10749 D11 1.98623 0.00000 0.00000 0.00027 0.00027 1.98650 D12 1.17711 0.00000 0.00000 0.00026 0.00026 1.17737 D13 -3.00100 0.00000 0.00000 0.00025 0.00025 -3.00075 D14 -0.90702 0.00000 0.00000 0.00026 0.00026 -0.90676 D15 -0.41310 0.00000 0.00000 0.00047 0.00047 -0.41263 D16 1.67533 0.00000 0.00000 0.00048 0.00048 1.67581 D17 -2.52213 0.00000 0.00000 0.00048 0.00048 -2.52165 D18 2.74960 0.00000 0.00000 0.00055 0.00055 2.75014 D19 -1.44515 0.00000 0.00000 0.00056 0.00056 -1.44460 D20 0.64056 0.00000 0.00000 0.00056 0.00056 0.64112 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-1.582917D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0049 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3896 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4031 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0856 -DE/DX = 0.0 ! ! R5 R(3,11) 1.4902 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0832 -DE/DX = 0.0 ! ! R7 R(5,7) 1.4851 -DE/DX = 0.0 ! ! R8 R(7,8) 1.099 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1005 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0983 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0985 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0991 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.7176 -DE/DX = 0.0 ! ! A2 A(2,1,5) 125.0687 -DE/DX = 0.0 ! ! A3 A(3,1,5) 92.8321 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.5448 -DE/DX = 0.0 ! ! A5 A(1,3,11) 120.5865 -DE/DX = 0.0 ! ! A6 A(4,3,11) 116.2624 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.0079 -DE/DX = 0.0 ! ! A8 A(1,5,7) 119.1093 -DE/DX = 0.0 ! ! A9 A(6,5,7) 117.8711 -DE/DX = 0.0 ! ! A10 A(5,7,8) 112.3501 -DE/DX = 0.0 ! ! A11 A(5,7,9) 111.0269 -DE/DX = 0.0 ! ! A12 A(5,7,10) 111.2332 -DE/DX = 0.0 ! ! A13 A(8,7,9) 106.9022 -DE/DX = 0.0 ! ! A14 A(8,7,10) 107.7105 -DE/DX = 0.0 ! ! A15 A(9,7,10) 107.3689 -DE/DX = 0.0 ! ! A16 A(3,11,12) 111.1516 -DE/DX = 0.0 ! ! A17 A(3,11,13) 112.7898 -DE/DX = 0.0 ! ! A18 A(3,11,14) 110.565 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.3416 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.5813 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.1707 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 21.7591 -DE/DX = 0.0 ! ! D2 D(2,1,3,11) -143.2511 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -116.3231 -DE/DX = 0.0 ! ! D4 D(5,1,3,11) 78.6668 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -87.4881 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 93.7866 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 51.0049 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -127.7203 -DE/DX = 0.0 ! ! D9 D(1,3,11,12) -126.7858 -DE/DX = 0.0 ! ! D10 D(1,3,11,13) -6.174 -DE/DX = 0.0 ! ! D11 D(1,3,11,14) 113.8025 -DE/DX = 0.0 ! ! D12 D(4,3,11,12) 67.4433 -DE/DX = 0.0 ! ! D13 D(4,3,11,13) -171.9449 -DE/DX = 0.0 ! ! D14 D(4,3,11,14) -51.9684 -DE/DX = 0.0 ! ! D15 D(1,5,7,8) -23.6689 -DE/DX = 0.0 ! ! D16 D(1,5,7,9) 95.9895 -DE/DX = 0.0 ! ! D17 D(1,5,7,10) -144.5076 -DE/DX = 0.0 ! ! D18 D(6,5,7,8) 157.5404 -DE/DX = 0.0 ! ! D19 D(6,5,7,9) -82.8013 -DE/DX = 0.0 ! ! D20 D(6,5,7,10) 36.7016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.330620 1.865020 0.258360 2 1 0 2.527584 1.262032 0.295267 3 6 0 4.474155 1.741787 1.038186 4 1 0 4.745098 0.799410 1.503961 5 6 0 4.067442 2.156366 -0.899608 6 1 0 4.893782 1.545622 -1.242483 7 6 0 3.727621 3.369442 -1.686025 8 1 0 2.690304 3.694904 -1.524973 9 1 0 4.375015 4.214658 -1.407643 10 1 0 3.859984 3.195695 -2.762371 11 6 0 5.186405 2.952334 1.536266 12 1 0 6.251695 2.923065 1.269959 13 1 0 4.772935 3.886487 1.130880 14 1 0 5.119583 3.016323 2.632010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004900 0.000000 3 C 1.389600 2.138044 0.000000 4 H 2.165131 2.567553 1.085555 0.000000 5 C 1.403096 2.144463 2.022952 2.842127 0.000000 6 H 2.190438 2.836192 2.327234 2.849893 1.083240 7 C 2.490287 3.131578 3.260046 4.220939 1.485087 8 H 2.634152 3.042798 3.683283 4.666958 2.157473 9 H 3.063842 3.876971 3.479511 4.503145 2.142258 10 H 3.343013 3.855320 4.115251 4.972644 2.143159 11 C 2.501846 3.386226 1.490238 2.197926 2.796270 12 H 3.267334 4.192619 2.146809 2.614288 3.172666 13 H 2.632089 3.553535 2.167395 3.109663 2.759333 14 H 3.187491 3.905939 2.140396 2.515439 3.784025 6 7 8 9 10 6 H 0.000000 7 C 2.209746 0.000000 8 H 3.091040 1.099040 0.000000 9 H 2.723995 1.100457 1.766964 0.000000 10 H 2.470129 1.098284 1.774405 1.771675 0.000000 11 C 3.128244 3.561627 4.019094 3.304303 4.505208 12 H 3.170748 3.912549 4.592481 3.515635 4.696200 13 H 3.335731 3.048766 3.380475 2.590393 4.058088 14 H 4.150378 4.550568 4.862342 4.278923 5.542392 11 12 13 14 11 C 0.000000 12 H 1.098463 0.000000 13 H 1.099062 1.770383 0.000000 14 H 1.099642 1.773572 1.769390 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.007511 0.985171 -0.413659 2 1 0 -0.133339 1.931744 -0.720230 3 6 0 1.155040 0.491942 0.195348 4 1 0 1.857253 1.148402 0.699717 5 6 0 -0.840063 0.285776 0.458775 6 1 0 -0.739408 0.324498 1.536633 7 6 0 -1.911408 -0.572355 -0.108070 8 1 0 -2.199852 -0.265039 -1.123080 9 1 0 -1.584740 -1.621260 -0.172048 10 1 0 -2.813698 -0.547549 0.517618 11 6 0 1.636231 -0.887551 -0.098356 12 1 0 1.782287 -1.461727 0.826636 13 1 0 0.939399 -1.455991 -0.730208 14 1 0 2.600719 -0.856147 -0.625604 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9900863 3.5341559 2.8912227 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18188 -0.95497 -0.94636 -0.76484 -0.74803 Alpha occ. eigenvalues -- -0.64418 -0.58075 -0.53466 -0.51166 -0.49997 Alpha occ. eigenvalues -- -0.48145 -0.47405 -0.45563 -0.34867 -0.28147 Alpha virt. eigenvalues -- 0.01617 0.11471 0.17000 0.17804 0.19383 Alpha virt. eigenvalues -- 0.21474 0.21593 0.21896 0.22035 0.22896 Alpha virt. eigenvalues -- 0.23622 0.25261 0.25594 0.25982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.230450 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.755362 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.181564 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.866520 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136028 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862124 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.451980 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843157 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846059 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847641 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.437378 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850086 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 N 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.840647 0.000000 14 H 0.000000 0.851004 Mulliken charges: 1 1 N -0.230450 2 H 0.244638 3 C -0.181564 4 H 0.133480 5 C -0.136028 6 H 0.137876 7 C -0.451980 8 H 0.156843 9 H 0.153941 10 H 0.152359 11 C -0.437378 12 H 0.149914 13 H 0.159353 14 H 0.148996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.014187 3 C -0.048084 5 C 0.001848 7 C 0.011163 11 C 0.020885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0087 Y= 0.2669 Z= 0.1067 Tot= 0.2875 N-N= 1.174594610158D+02 E-N=-1.974338288649D+02 KE=-1.849772991175D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RPM6|ZDO|C4H9N1|JH6215|15-Dec-2017| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|N,3.3306201594,1.865019696,0.25836 00087|H,2.5275844569,1.2620315932,0.295267334|C,4.4741550451,1.7417866 608,1.038186145|H,4.7450983535,0.7994103254,1.5039610078|C,4.067442332 1,2.156365621,-0.8996075377|H,4.8937817736,1.5456218721,-1.242482548|C ,3.7276211516,3.3694415375,-1.6860247427|H,2.6903043285,3.6949037111,- 1.5249729552|H,4.3750147603,4.2146580154,-1.4076426076|H,3.8599837615, 3.1956947538,-2.7623706054|C,5.1864049354,2.9523342523,1.5362663608|H, 6.2516953785,2.9230649981,1.2699588932|H,4.7729350579,3.8864868565,1.1 308803542|H,5.1195828457,3.0163229667,2.632009793||Version=EM64W-G09Re vD.01|State=1-A|HF=0.0851156|RMSD=4.261e-009|RMSF=3.262e-006|Dipole=-0 .0250188,-0.1099306,-0.0092752|PG=C01 [X(C4H9N1)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:57:32 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO 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=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,3.3306201594,1.865019696,0.2583600087 H,0,2.5275844569,1.2620315932,0.295267334 C,0,4.4741550451,1.7417866608,1.038186145 H,0,4.7450983535,0.7994103254,1.5039610078 C,0,4.0674423321,2.156365621,-0.8996075377 H,0,4.8937817736,1.5456218721,-1.242482548 C,0,3.7276211516,3.3694415375,-1.6860247427 H,0,2.6903043285,3.6949037111,-1.5249729552 H,0,4.3750147603,4.2146580154,-1.4076426076 H,0,3.8599837615,3.1956947538,-2.7623706054 C,0,5.1864049354,2.9523342523,1.5362663608 H,0,6.2516953785,2.9230649981,1.2699588932 H,0,4.7729350579,3.8864868565,1.1308803542 H,0,5.1195828457,3.0163229667,2.632009793 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0049 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3896 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4031 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(3,11) 1.4902 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0832 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.4851 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.099 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1005 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.0985 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.0991 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.7176 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 125.0687 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 92.8321 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.5448 calculate D2E/DX2 analytically ! ! A5 A(1,3,11) 120.5865 calculate D2E/DX2 analytically ! ! A6 A(4,3,11) 116.2624 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 123.0079 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 119.1093 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 117.8711 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 112.3501 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 111.0269 calculate D2E/DX2 analytically ! ! A12 A(5,7,10) 111.2332 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 106.9022 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 107.7105 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 107.3689 calculate D2E/DX2 analytically ! ! A16 A(3,11,12) 111.1516 calculate D2E/DX2 analytically ! ! A17 A(3,11,13) 112.7898 calculate D2E/DX2 analytically ! ! A18 A(3,11,14) 110.565 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 107.3416 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 107.5813 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 107.1707 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 21.7591 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,11) -143.2511 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -116.3231 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,11) 78.6668 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -87.4881 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 93.7866 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 51.0049 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -127.7203 calculate D2E/DX2 analytically ! ! D9 D(1,3,11,12) -126.7858 calculate D2E/DX2 analytically ! ! D10 D(1,3,11,13) -6.174 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,14) 113.8025 calculate D2E/DX2 analytically ! ! D12 D(4,3,11,12) 67.4433 calculate D2E/DX2 analytically ! ! D13 D(4,3,11,13) -171.9449 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,14) -51.9684 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,8) -23.6689 calculate D2E/DX2 analytically ! ! D16 D(1,5,7,9) 95.9895 calculate D2E/DX2 analytically ! ! D17 D(1,5,7,10) -144.5076 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,8) 157.5404 calculate D2E/DX2 analytically ! ! D19 D(6,5,7,9) -82.8013 calculate D2E/DX2 analytically ! ! D20 D(6,5,7,10) 36.7016 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 7 0 3.330620 1.865020 0.258360 2 1 0 2.527584 1.262032 0.295267 3 6 0 4.474155 1.741787 1.038186 4 1 0 4.745098 0.799410 1.503961 5 6 0 4.067442 2.156366 -0.899608 6 1 0 4.893782 1.545622 -1.242483 7 6 0 3.727621 3.369442 -1.686025 8 1 0 2.690304 3.694904 -1.524973 9 1 0 4.375015 4.214658 -1.407643 10 1 0 3.859984 3.195695 -2.762371 11 6 0 5.186405 2.952334 1.536266 12 1 0 6.251695 2.923065 1.269959 13 1 0 4.772935 3.886487 1.130880 14 1 0 5.119583 3.016323 2.632010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004900 0.000000 3 C 1.389600 2.138044 0.000000 4 H 2.165131 2.567553 1.085555 0.000000 5 C 1.403096 2.144463 2.022952 2.842127 0.000000 6 H 2.190438 2.836192 2.327234 2.849893 1.083240 7 C 2.490287 3.131578 3.260046 4.220939 1.485087 8 H 2.634152 3.042798 3.683283 4.666958 2.157473 9 H 3.063842 3.876971 3.479511 4.503145 2.142258 10 H 3.343013 3.855320 4.115251 4.972644 2.143159 11 C 2.501846 3.386226 1.490238 2.197926 2.796270 12 H 3.267334 4.192619 2.146809 2.614288 3.172666 13 H 2.632089 3.553535 2.167395 3.109663 2.759333 14 H 3.187491 3.905939 2.140396 2.515439 3.784025 6 7 8 9 10 6 H 0.000000 7 C 2.209746 0.000000 8 H 3.091040 1.099040 0.000000 9 H 2.723995 1.100457 1.766964 0.000000 10 H 2.470129 1.098284 1.774405 1.771675 0.000000 11 C 3.128244 3.561627 4.019094 3.304303 4.505208 12 H 3.170748 3.912549 4.592481 3.515635 4.696200 13 H 3.335731 3.048766 3.380475 2.590393 4.058088 14 H 4.150378 4.550568 4.862342 4.278923 5.542392 11 12 13 14 11 C 0.000000 12 H 1.098463 0.000000 13 H 1.099062 1.770383 0.000000 14 H 1.099642 1.773572 1.769390 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 7 0 0.007511 0.985171 -0.413659 2 1 0 -0.133339 1.931744 -0.720230 3 6 0 1.155040 0.491942 0.195348 4 1 0 1.857253 1.148402 0.699717 5 6 0 -0.840063 0.285776 0.458775 6 1 0 -0.739408 0.324498 1.536633 7 6 0 -1.911408 -0.572355 -0.108070 8 1 0 -2.199852 -0.265039 -1.123080 9 1 0 -1.584740 -1.621260 -0.172048 10 1 0 -2.813698 -0.547549 0.517618 11 6 0 1.636231 -0.887551 -0.098356 12 1 0 1.782287 -1.461727 0.826636 13 1 0 0.939399 -1.455991 -0.730208 14 1 0 2.600719 -0.856147 -0.625604 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9900863 3.5341559 2.8912227 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4594610158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\reactatns_to_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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(RPM6) = 0.851156068757E-01 A.U. after 2 cycles NFock= 1 Conv=0.29D-09 -V/T= 1.0046 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=4.36D-01 Max=5.66D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=7.33D-02 Max=2.93D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=1.63D-02 Max=7.62D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.75D-03 Max=9.84D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=1.92D-04 Max=1.15D-03 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=3.23D-05 Max=2.63D-04 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=4.56D-06 Max=2.96D-05 NDo= 45 LinEq1: Iter= 7 NonCon= 29 RMS=6.89D-07 Max=3.07D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 6 RMS=1.09D-07 Max=4.63D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 1 RMS=1.63D-08 Max=9.56D-08 NDo= 45 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=1.35D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 49.42 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18188 -0.95497 -0.94636 -0.76484 -0.74803 Alpha occ. eigenvalues -- -0.64418 -0.58075 -0.53466 -0.51166 -0.49997 Alpha occ. eigenvalues -- -0.48145 -0.47405 -0.45563 -0.34867 -0.28147 Alpha virt. eigenvalues -- 0.01617 0.11471 0.17000 0.17804 0.19383 Alpha virt. eigenvalues -- 0.21474 0.21593 0.21896 0.22035 0.22896 Alpha virt. eigenvalues -- 0.23622 0.25261 0.25594 0.25982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.230450 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.755362 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.181564 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.866520 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136028 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862124 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.451980 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843157 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846059 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847641 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.437378 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850086 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 N 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.840647 0.000000 14 H 0.000000 0.851004 Mulliken charges: 1 1 N -0.230450 2 H 0.244638 3 C -0.181564 4 H 0.133480 5 C -0.136028 6 H 0.137876 7 C -0.451980 8 H 0.156843 9 H 0.153941 10 H 0.152359 11 C -0.437378 12 H 0.149914 13 H 0.159353 14 H 0.148996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.014187 3 C -0.048084 5 C 0.001848 7 C 0.011163 11 C 0.020885 APT charges: 1 1 N -0.250753 2 H 0.223036 3 C -0.085700 4 H 0.189109 5 C 0.025927 6 H 0.072965 7 C -0.591675 8 H 0.175794 9 H 0.158107 10 H 0.190853 11 C -0.587819 12 H 0.159384 13 H 0.144394 14 H 0.176377 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.027717 3 C 0.103410 5 C 0.098892 7 C -0.066921 11 C -0.107664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0087 Y= 0.2669 Z= 0.1067 Tot= 0.2875 N-N= 1.174594610158D+02 E-N=-1.974338288636D+02 KE=-1.849772991232D+01 Exact polarizability: 88.762 3.553 30.437 -3.525 -4.778 29.065 Approx polarizability: 57.778 3.297 20.492 -1.822 -3.775 19.973 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 --- -612.4019 -0.8351 -0.5746 -0.3517 0.7709 1.6924 Low frequencies --- 2.0382 69.0805 118.3302 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.3371035 7.2280633 32.1351320 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 -- -612.4019 69.0805 118.3302 Red. masses -- 2.4950 1.0364 1.0505 Frc consts -- 0.5513 0.0029 0.0087 IR Inten -- 142.7858 0.1006 0.0870 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.06 0.19 0.00 0.01 0.02 -0.01 0.01 0.00 2 1 -0.10 -0.27 -0.35 -0.01 0.02 0.04 -0.02 0.01 -0.01 3 6 0.18 0.12 -0.11 0.00 0.00 0.00 0.01 0.01 -0.03 4 1 0.32 0.18 -0.42 0.01 -0.01 0.01 0.02 0.01 -0.04 5 6 -0.13 -0.01 -0.05 0.00 -0.01 0.01 0.01 0.00 0.00 6 1 0.24 -0.49 -0.05 0.00 -0.04 0.01 0.03 0.01 0.00 7 6 -0.09 0.01 -0.04 0.00 -0.01 0.00 0.02 -0.02 0.03 8 1 -0.11 -0.02 -0.04 0.39 -0.36 -0.21 0.01 -0.04 0.02 9 1 -0.05 0.02 -0.01 -0.21 -0.11 0.53 0.04 -0.02 0.04 10 1 -0.09 -0.02 -0.03 -0.19 0.44 -0.30 0.02 -0.03 0.03 11 6 0.00 0.01 0.04 0.00 0.01 -0.03 -0.03 0.00 -0.01 12 1 -0.03 0.04 0.06 0.01 -0.01 -0.05 -0.59 -0.18 -0.03 13 1 -0.05 0.02 0.08 -0.01 0.02 -0.04 0.20 0.21 -0.45 14 1 0.00 -0.08 0.03 -0.01 0.02 -0.05 0.25 -0.06 0.50 4 5 6 A A A Frequencies -- 167.1142 335.3139 407.5317 Red. masses -- 2.5535 2.3659 2.8644 Frc consts -- 0.0420 0.1567 0.2803 IR Inten -- 2.1164 21.9738 8.1311 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.12 0.05 0.10 -0.06 0.03 0.12 0.08 -0.03 2 1 0.01 0.11 0.05 0.17 -0.19 -0.38 0.05 0.06 -0.03 3 6 0.02 0.04 -0.05 0.03 -0.03 0.15 0.04 0.08 0.12 4 1 0.14 -0.03 -0.15 0.03 -0.06 0.17 -0.04 -0.01 0.32 5 6 0.01 0.06 0.02 -0.16 0.19 -0.06 0.12 -0.14 -0.22 6 1 0.00 0.05 0.02 -0.23 0.31 -0.05 0.13 -0.21 -0.19 7 6 0.19 -0.12 -0.04 -0.01 -0.07 0.05 -0.10 -0.07 0.08 8 1 0.20 -0.18 -0.06 -0.10 -0.28 0.01 -0.37 -0.13 0.15 9 1 0.39 -0.06 0.00 0.26 0.00 0.18 -0.30 -0.13 0.12 10 1 0.15 -0.29 -0.10 0.00 -0.23 0.07 0.10 0.15 0.37 11 6 -0.23 -0.07 0.02 0.01 0.01 -0.11 -0.12 0.05 0.01 12 1 -0.16 0.02 0.06 0.07 -0.20 -0.26 -0.12 -0.03 -0.04 13 1 -0.42 -0.04 0.20 -0.01 0.15 -0.21 -0.26 0.18 0.04 14 1 -0.32 -0.27 -0.15 -0.02 0.15 -0.17 -0.18 -0.05 -0.09 7 8 9 A A A Frequencies -- 439.7593 540.5448 691.6982 Red. masses -- 1.7764 2.2269 1.2158 Frc consts -- 0.2024 0.3834 0.3427 IR Inten -- 87.5649 76.1443 43.1262 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.11 0.01 -0.05 0.19 0.14 0.02 0.00 0.04 2 1 0.18 0.38 0.70 -0.07 -0.16 -0.77 -0.01 0.06 0.20 3 6 0.02 -0.05 -0.09 -0.10 -0.09 -0.05 0.07 0.03 -0.03 4 1 0.01 -0.11 0.03 -0.01 -0.14 -0.06 0.15 0.06 -0.18 5 6 -0.11 0.07 -0.08 0.07 -0.02 -0.08 0.00 -0.07 0.01 6 1 0.06 -0.17 -0.08 -0.16 0.19 -0.05 -0.55 0.70 0.01 7 6 -0.06 -0.06 0.03 -0.01 -0.01 0.01 -0.05 -0.04 -0.01 8 1 -0.17 -0.20 0.03 -0.10 -0.08 0.02 -0.02 0.06 0.01 9 1 0.05 -0.04 0.14 -0.01 -0.02 0.06 -0.18 -0.07 -0.08 10 1 -0.01 -0.10 0.11 0.06 0.03 0.10 -0.05 0.02 -0.01 11 6 0.09 -0.05 0.03 0.07 -0.08 0.01 0.02 0.01 -0.01 12 1 0.09 0.06 0.10 0.12 0.04 0.07 -0.05 0.02 0.02 13 1 0.15 -0.16 0.05 0.22 -0.24 0.02 -0.06 0.05 0.03 14 1 0.12 -0.05 0.08 0.12 0.06 0.10 0.01 -0.13 -0.02 10 11 12 A A A Frequencies -- 837.2574 979.8395 990.1811 Red. masses -- 1.2118 1.3678 1.4408 Frc consts -- 0.5005 0.7737 0.8323 IR Inten -- 53.8967 27.5558 43.0011 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 0.02 0.07 0.02 -0.01 0.06 -0.07 0.03 2 1 -0.07 -0.07 -0.13 0.18 0.00 -0.12 0.04 -0.04 0.12 3 6 0.08 0.03 -0.09 0.00 0.00 -0.03 -0.01 -0.02 -0.01 4 1 -0.38 -0.18 0.78 0.06 -0.13 0.07 0.11 -0.16 0.03 5 6 -0.02 0.00 0.02 -0.05 0.05 0.02 0.02 -0.04 -0.01 6 1 -0.02 0.06 0.02 0.15 0.00 0.00 -0.13 0.05 0.00 7 6 -0.01 0.00 0.01 0.01 -0.12 0.05 0.00 0.06 -0.02 8 1 0.05 0.02 -0.01 0.26 0.41 0.10 -0.11 -0.18 -0.04 9 1 0.04 0.01 -0.01 -0.48 -0.20 -0.33 0.23 0.10 0.16 10 1 -0.06 -0.06 -0.06 -0.12 0.12 -0.15 0.08 -0.04 0.09 11 6 0.02 0.00 -0.03 -0.07 0.01 0.00 -0.12 0.06 -0.07 12 1 -0.11 0.16 0.11 0.08 0.10 0.03 -0.03 0.51 0.23 13 1 -0.06 -0.02 0.08 0.17 -0.19 -0.05 0.28 -0.43 0.01 14 1 0.03 -0.29 0.00 0.00 0.34 0.09 0.05 0.33 0.21 13 14 15 A A A Frequencies -- 998.3315 1013.0929 1134.8068 Red. masses -- 1.4213 1.4127 2.0945 Frc consts -- 0.8346 0.8543 1.5892 IR Inten -- 23.3426 22.0690 5.2141 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.05 -0.04 0.00 0.00 0.00 0.05 0.00 0.02 2 1 0.06 0.03 -0.08 -0.06 0.01 0.07 0.71 0.02 -0.17 3 6 -0.01 -0.01 0.04 0.05 0.03 -0.10 -0.04 -0.15 -0.12 4 1 0.10 0.00 -0.12 -0.09 -0.06 0.20 -0.09 -0.07 -0.07 5 6 0.05 -0.04 0.00 0.03 -0.04 -0.01 0.04 0.00 0.10 6 1 0.13 0.00 -0.01 -0.04 0.14 -0.02 0.00 -0.06 0.09 7 6 -0.14 0.00 0.08 -0.03 0.04 0.01 -0.05 -0.03 -0.07 8 1 0.32 0.04 -0.06 0.04 -0.06 -0.03 -0.21 -0.17 -0.03 9 1 0.33 0.12 -0.04 0.21 0.09 0.07 -0.03 -0.03 0.08 10 1 -0.44 -0.51 -0.44 -0.07 -0.15 -0.07 0.01 -0.05 0.04 11 6 0.01 0.01 -0.02 -0.07 -0.04 0.11 0.00 0.18 0.07 12 1 -0.06 0.11 0.06 0.29 -0.45 -0.25 -0.11 0.02 -0.01 13 1 -0.02 -0.02 0.04 0.12 0.07 -0.20 -0.24 0.41 0.02 14 1 0.02 -0.12 0.02 -0.12 0.60 -0.06 -0.08 0.03 -0.09 16 17 18 A A A Frequencies -- 1153.9334 1241.2447 1242.6967 Red. masses -- 3.1870 1.0995 1.0652 Frc consts -- 2.5003 0.9981 0.9692 IR Inten -- 21.6567 7.7489 46.9519 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.07 -0.10 -0.01 0.00 0.02 -0.01 0.00 0.00 2 1 -0.13 0.03 -0.17 0.38 0.05 -0.01 -0.02 0.00 0.01 3 6 0.06 0.12 0.06 0.02 0.01 0.01 0.00 0.00 0.00 4 1 0.21 -0.09 0.08 -0.49 0.62 -0.07 0.05 -0.06 0.00 5 6 0.10 0.09 0.25 0.02 0.00 0.00 0.01 0.00 0.00 6 1 0.13 -0.06 0.21 -0.01 0.00 0.01 -0.01 0.00 0.01 7 6 -0.16 -0.10 -0.17 -0.01 0.00 0.01 -0.01 -0.05 0.05 8 1 -0.52 -0.44 -0.10 0.02 -0.09 -0.03 -0.22 -0.19 0.03 9 1 -0.18 -0.10 0.06 0.05 0.02 -0.12 0.43 0.14 -0.46 10 1 0.00 -0.09 0.06 0.00 0.07 0.01 -0.15 0.62 -0.21 11 6 -0.01 -0.11 -0.03 -0.04 -0.04 -0.05 0.00 0.00 0.02 12 1 0.13 -0.02 0.00 0.21 -0.04 -0.07 -0.06 0.03 0.04 13 1 0.17 -0.23 -0.06 -0.03 -0.15 0.07 0.07 0.02 -0.08 14 1 0.04 0.05 0.06 0.14 -0.02 0.27 -0.07 -0.01 -0.12 19 20 21 A A A Frequencies -- 1245.7967 1248.8627 1250.2241 Red. masses -- 1.0569 1.0551 1.0568 Frc consts -- 0.9665 0.9696 0.9732 IR Inten -- 32.7035 18.1239 24.7176 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 2 1 0.03 0.00 0.00 -0.05 -0.01 -0.01 0.14 0.02 -0.01 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 4 1 -0.08 0.11 -0.01 0.11 -0.14 0.00 -0.17 0.23 -0.04 5 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.08 -0.05 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 7 6 0.04 -0.04 -0.03 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 -0.44 0.51 0.28 -0.01 0.04 0.02 0.09 -0.01 -0.03 9 1 0.16 -0.01 0.50 0.02 0.00 0.01 -0.08 -0.02 0.02 10 1 -0.20 0.07 -0.34 -0.01 0.02 -0.01 0.04 -0.09 0.07 11 6 0.00 -0.01 0.00 -0.06 0.00 0.01 0.00 -0.04 0.05 12 1 -0.01 0.01 0.01 0.67 0.24 0.04 -0.10 0.26 0.21 13 1 0.03 -0.03 -0.02 0.00 0.37 -0.35 0.40 0.04 -0.48 14 1 -0.01 0.00 -0.02 0.13 -0.33 0.27 -0.28 -0.12 -0.50 22 23 24 A A A Frequencies -- 1294.9358 1327.2349 1337.8836 Red. masses -- 1.0747 1.2550 1.4328 Frc consts -- 1.0618 1.3025 1.5111 IR Inten -- 8.4374 11.6626 80.9523 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 0.04 -0.07 0.00 -0.01 -0.06 -0.01 -0.01 2 1 -0.14 -0.02 0.09 0.59 0.07 -0.09 0.45 0.05 -0.05 3 6 0.00 -0.04 0.01 -0.01 0.09 0.02 -0.01 0.07 0.01 4 1 -0.08 0.07 -0.02 0.25 -0.24 0.07 0.16 -0.16 0.05 5 6 -0.01 -0.01 -0.01 -0.04 -0.06 0.00 -0.03 -0.05 -0.01 6 1 0.77 0.56 -0.09 0.20 0.15 -0.02 -0.01 0.02 -0.01 7 6 0.00 0.00 -0.04 -0.03 -0.02 -0.03 0.12 0.09 0.06 8 1 -0.16 -0.06 -0.01 0.21 0.22 -0.02 -0.40 -0.36 0.05 9 1 -0.04 -0.02 0.02 0.28 0.06 0.15 -0.36 -0.07 -0.16 10 1 -0.03 -0.01 -0.07 0.15 0.17 0.23 -0.22 -0.24 -0.37 11 6 -0.01 0.02 0.00 0.01 0.00 0.00 0.02 -0.04 -0.01 12 1 -0.02 0.05 0.03 0.03 -0.16 -0.11 0.00 0.01 0.02 13 1 0.00 0.02 -0.01 0.14 -0.18 0.03 -0.01 0.01 -0.01 14 1 -0.01 0.01 -0.01 0.00 -0.19 -0.02 0.01 0.02 0.00 25 26 27 A A A Frequencies -- 1339.1084 1396.4084 1507.3726 Red. masses -- 1.2805 7.2356 6.9300 Frc consts -- 1.3529 8.3128 9.2773 IR Inten -- 78.1571 21.3205 26.8454 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 0.00 0.42 0.08 -0.06 -0.09 0.24 -0.23 2 1 -0.15 -0.02 0.02 -0.28 -0.07 -0.17 -0.16 0.13 -0.47 3 6 0.00 -0.03 -0.01 -0.32 0.17 -0.10 0.37 -0.26 0.12 4 1 -0.02 0.02 -0.01 -0.25 0.14 -0.05 0.03 0.24 -0.06 5 6 0.01 0.02 0.00 -0.29 -0.26 0.17 -0.29 -0.24 0.13 6 1 -0.05 -0.03 0.00 0.15 0.09 0.09 -0.05 -0.09 0.07 7 6 0.02 0.01 0.01 0.07 0.08 0.02 0.08 0.07 0.02 8 1 -0.10 -0.09 0.01 -0.10 -0.14 0.00 -0.06 -0.02 0.02 9 1 -0.12 -0.03 -0.05 0.19 0.07 0.03 0.11 0.04 0.07 10 1 -0.06 -0.08 -0.10 0.08 0.15 0.11 0.07 0.12 0.10 11 6 -0.05 0.14 0.03 0.06 -0.08 -0.01 -0.06 0.08 0.01 12 1 0.12 -0.38 -0.30 0.09 -0.15 -0.11 -0.07 0.13 0.10 13 1 0.42 -0.44 0.01 -0.05 0.07 -0.03 0.06 -0.07 0.02 14 1 -0.05 -0.52 -0.05 0.02 -0.26 -0.01 -0.01 0.23 0.00 28 29 30 A A A Frequencies -- 2684.4301 2686.7557 2691.2996 Red. masses -- 1.0843 1.0850 1.0835 Frc consts -- 4.6035 4.6144 4.6237 IR Inten -- 52.1636 32.7793 24.7919 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 4 1 0.02 0.02 0.02 0.07 0.06 0.05 0.12 0.11 0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.06 7 6 0.05 -0.07 0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 8 1 -0.09 0.07 -0.37 0.02 -0.02 0.08 0.05 -0.04 0.14 9 1 -0.22 0.79 0.06 0.03 -0.11 -0.01 0.02 -0.07 -0.01 10 1 -0.29 -0.03 0.22 0.02 0.00 -0.02 -0.07 0.00 0.04 11 6 0.01 0.00 0.00 0.06 0.03 -0.05 0.04 0.00 0.07 12 1 0.01 0.00 0.00 0.10 -0.25 0.39 -0.07 0.36 -0.53 13 1 -0.07 -0.06 -0.07 -0.16 -0.15 -0.20 -0.44 -0.39 -0.39 14 1 -0.10 0.00 0.06 -0.71 0.01 0.38 -0.04 0.00 0.07 31 32 33 A A A Frequencies -- 2694.3576 2728.9254 2739.2992 Red. masses -- 1.0836 1.0671 1.0694 Frc consts -- 4.6349 4.6822 4.7278 IR Inten -- 38.9510 217.4798 56.5815 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 -0.01 -0.01 0.05 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.04 -0.03 -0.03 4 1 0.01 0.01 0.00 -0.39 -0.37 -0.29 0.48 0.45 0.35 5 6 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.05 6 1 0.01 0.01 0.22 0.05 0.03 0.73 0.05 0.02 0.62 7 6 -0.03 -0.01 0.07 0.01 0.00 -0.02 0.00 0.00 -0.01 8 1 -0.21 0.18 -0.60 0.02 -0.01 0.05 0.02 -0.01 0.04 9 1 0.00 -0.04 0.04 0.03 -0.07 -0.01 0.02 -0.04 -0.01 10 1 0.58 -0.01 -0.36 -0.17 0.00 0.11 -0.11 0.00 0.07 11 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 12 1 -0.01 0.06 -0.08 -0.01 0.06 -0.09 0.01 -0.06 0.09 13 1 -0.08 -0.08 -0.08 -0.03 -0.04 -0.03 0.03 0.03 0.03 14 1 -0.05 0.00 0.03 -0.12 0.00 0.07 0.10 0.00 -0.06 34 35 36 A A A Frequencies -- 2782.2620 2783.3485 2798.7730 Red. masses -- 1.0322 1.0314 1.0700 Frc consts -- 4.7079 4.7077 4.9383 IR Inten -- 31.1297 38.4225 99.9886 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.03 2 1 0.01 -0.08 0.03 -0.01 0.08 -0.03 -0.14 0.92 -0.34 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.07 0.06 0.05 0.05 0.05 0.04 0.02 0.02 0.02 5 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.01 -0.11 0.01 0.00 0.06 0.00 0.00 -0.05 7 6 0.02 0.02 0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 8 1 -0.12 0.13 -0.41 0.11 -0.11 0.37 -0.02 0.02 -0.07 9 1 0.12 -0.37 -0.02 -0.11 0.34 0.02 0.02 -0.06 0.00 10 1 -0.34 0.01 0.24 0.31 -0.01 -0.22 -0.06 0.00 0.04 11 6 0.01 -0.03 -0.01 0.01 -0.03 -0.01 0.00 0.00 0.00 12 1 -0.05 0.20 -0.32 -0.05 0.22 -0.36 0.00 -0.01 0.01 13 1 0.26 0.21 0.23 0.28 0.23 0.26 0.00 0.00 0.00 14 1 -0.32 -0.01 0.17 -0.35 -0.02 0.19 0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 71.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 200.74793 510.65693 624.21382 X 0.99998 0.00145 0.00593 Y -0.00156 0.99983 0.01836 Z -0.00590 -0.01837 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.43146 0.16961 0.13876 Rotational constants (GHZ): 8.99009 3.53416 2.89122 1 imaginary frequencies ignored. Zero-point vibrational energy 292475.2 (Joules/Mol) 69.90325 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.39 170.25 240.44 482.44 586.35 (Kelvin) 632.71 777.72 995.20 1204.63 1409.77 1424.65 1436.37 1457.61 1632.73 1660.25 1785.87 1787.96 1792.42 1796.83 1798.79 1863.12 1909.59 1924.91 1926.68 2009.12 2168.77 3862.29 3865.64 3872.18 3876.57 3926.31 3941.24 4003.05 4004.61 4026.81 Zero-point correction= 0.111398 (Hartree/Particle) Thermal correction to Energy= 0.117988 Thermal correction to Enthalpy= 0.118932 Thermal correction to Gibbs Free Energy= 0.081407 Sum of electronic and zero-point Energies= 0.196514 Sum of electronic and thermal Energies= 0.203103 Sum of electronic and thermal Enthalpies= 0.204048 Sum of electronic and thermal Free Energies= 0.166522 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.038 22.422 78.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.700 Rotational 0.889 2.981 25.662 Vibrational 72.261 16.460 14.617 Vibration 1 0.598 1.969 4.179 Vibration 2 0.608 1.934 3.127 Vibration 3 0.624 1.883 2.468 Vibration 4 0.716 1.605 1.234 Vibration 5 0.772 1.454 0.935 Vibration 6 0.800 1.383 0.827 Vibration 7 0.896 1.160 0.564 Q Log10(Q) Ln(Q) Total Bot 0.359477D-37 -37.444329 -86.218754 Total V=0 0.623804D+14 13.795048 31.764271 Vib (Bot) 0.168559D-49 -49.773249 -114.607142 Vib (Bot) 1 0.298592D+01 0.475078 1.093906 Vib (Bot) 2 0.172767D+01 0.237462 0.546776 Vib (Bot) 3 0.120704D+01 0.081723 0.188175 Vib (Bot) 4 0.555397D+00 -0.255396 -0.588072 Vib (Bot) 5 0.434931D+00 -0.361579 -0.832567 Vib (Bot) 6 0.393179D+00 -0.405409 -0.933489 Vib (Bot) 7 0.292951D+00 -0.533205 -1.227749 Vib (V=0) 0.292501D+02 1.466128 3.375884 Vib (V=0) 1 0.352749D+01 0.547466 1.260586 Vib (V=0) 2 0.229857D+01 0.361458 0.832288 Vib (V=0) 3 0.180651D+01 0.256839 0.591394 Vib (V=0) 4 0.124731D+01 0.095973 0.220986 Vib (V=0) 5 0.116270D+01 0.065466 0.150741 Vib (V=0) 6 0.113607D+01 0.055407 0.127578 Vib (V=0) 7 0.107950D+01 0.033223 0.076498 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235514D+08 7.372017 16.974696 Rotational 0.905531D+05 4.956903 11.413692 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000009753 0.000012572 -0.000001776 2 1 0.000004697 -0.000002667 0.000000034 3 6 -0.000006191 -0.000003318 -0.000000354 4 1 -0.000000821 -0.000000549 -0.000000811 5 6 -0.000006549 -0.000005619 0.000004030 6 1 0.000000619 0.000001704 0.000000147 7 6 0.000001264 -0.000000217 0.000001490 8 1 0.000000276 -0.000000785 0.000000761 9 1 -0.000000234 0.000000681 -0.000000525 10 1 0.000000017 -0.000000272 0.000000017 11 6 -0.000001816 -0.000001268 -0.000000891 12 1 -0.000000079 0.000000089 -0.000000583 13 1 -0.000001256 0.000000021 -0.000001594 14 1 0.000000320 -0.000000373 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012572 RMS 0.000003262 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009966 RMS 0.000002411 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 --- -0.10073 0.00033 0.00097 0.00686 0.01582 Eigenvalues --- 0.01864 0.03471 0.04519 0.04578 0.04595 Eigenvalues --- 0.04647 0.07158 0.10058 0.10313 0.10855 Eigenvalues --- 0.11128 0.11425 0.11797 0.12492 0.13044 Eigenvalues --- 0.13491 0.16106 0.17189 0.25934 0.25977 Eigenvalues --- 0.26182 0.26191 0.27295 0.27771 0.27913 Eigenvalues --- 0.27984 0.28490 0.41983 0.43201 0.52542 Eigenvalues --- 0.67648 Eigenvectors required to have negative eigenvalues: A3 D5 D4 D6 D3 1 -0.58171 0.38191 0.38151 0.30594 0.29181 A1 D7 D8 D2 A2 1 0.26262 0.20788 0.13191 0.09430 0.09344 Angle between quadratic step and forces= 78.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016129 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89898 0.00000 0.00000 0.00002 0.00002 1.89900 R2 2.62596 -0.00001 0.00000 0.00000 0.00000 2.62596 R3 2.65147 -0.00001 0.00000 0.00001 0.00001 2.65148 R4 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R5 2.81614 0.00000 0.00000 -0.00001 -0.00001 2.81613 R6 2.04703 0.00000 0.00000 0.00000 0.00000 2.04702 R7 2.80641 0.00000 0.00000 -0.00001 -0.00001 2.80640 R8 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 R9 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 R10 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 R11 2.07579 0.00000 0.00000 0.00000 0.00000 2.07580 R12 2.07693 0.00000 0.00000 0.00001 0.00001 2.07693 R13 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A1 2.19419 0.00000 0.00000 -0.00014 -0.00014 2.19404 A2 2.18286 0.00000 0.00000 -0.00013 -0.00013 2.18273 A3 1.62023 0.00000 0.00000 0.00002 0.00002 1.62025 A4 2.12136 0.00000 0.00000 0.00002 0.00002 2.12137 A5 2.10463 -0.00001 0.00000 -0.00004 -0.00004 2.10459 A6 2.02916 0.00000 0.00000 0.00003 0.00003 2.02919 A7 2.14689 0.00000 0.00000 0.00003 0.00003 2.14692 A8 2.07885 0.00000 0.00000 -0.00002 -0.00002 2.07883 A9 2.05724 0.00000 0.00000 -0.00001 -0.00001 2.05723 A10 1.96088 0.00000 0.00000 -0.00001 -0.00001 1.96087 A11 1.93779 0.00000 0.00000 0.00002 0.00002 1.93781 A12 1.94139 0.00000 0.00000 -0.00001 -0.00001 1.94137 A13 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A14 1.87990 0.00000 0.00000 0.00000 0.00000 1.87990 A15 1.87394 0.00000 0.00000 0.00000 0.00000 1.87394 A16 1.93996 0.00000 0.00000 0.00001 0.00001 1.93997 A17 1.96855 0.00000 0.00000 -0.00003 -0.00003 1.96853 A18 1.92972 0.00000 0.00000 0.00001 0.00001 1.92973 A19 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A20 1.87765 0.00000 0.00000 0.00000 0.00000 1.87765 A21 1.87048 0.00000 0.00000 0.00001 0.00001 1.87050 D1 0.37977 0.00000 0.00000 -0.00025 -0.00025 0.37952 D2 -2.50020 0.00000 0.00000 -0.00030 -0.00030 -2.50050 D3 -2.03022 0.00000 0.00000 0.00005 0.00005 -2.03017 D4 1.37299 0.00000 0.00000 0.00000 0.00000 1.37299 D5 -1.52696 0.00000 0.00000 0.00016 0.00016 -1.52679 D6 1.63689 0.00000 0.00000 0.00031 0.00031 1.63719 D7 0.89020 0.00000 0.00000 -0.00014 -0.00014 0.89007 D8 -2.22914 0.00000 0.00000 0.00001 0.00001 -2.22913 D9 -2.21283 0.00000 0.00000 0.00026 0.00026 -2.21257 D10 -0.10776 0.00000 0.00000 0.00024 0.00024 -0.10751 D11 1.98623 0.00000 0.00000 0.00025 0.00025 1.98648 D12 1.17711 0.00000 0.00000 0.00022 0.00022 1.17732 D13 -3.00100 0.00000 0.00000 0.00020 0.00020 -3.00081 D14 -0.90702 0.00000 0.00000 0.00021 0.00021 -0.90681 D15 -0.41310 0.00000 0.00000 0.00021 0.00021 -0.41289 D16 1.67533 0.00000 0.00000 0.00022 0.00022 1.67555 D17 -2.52213 0.00000 0.00000 0.00023 0.00023 -2.52191 D18 2.74960 0.00000 0.00000 0.00035 0.00035 2.74994 D19 -1.44515 0.00000 0.00000 0.00036 0.00036 -1.44480 D20 0.64056 0.00000 0.00000 0.00036 0.00036 0.64093 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000408 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-1.949927D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0049 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3896 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4031 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0856 -DE/DX = 0.0 ! ! R5 R(3,11) 1.4902 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0832 -DE/DX = 0.0 ! ! R7 R(5,7) 1.4851 -DE/DX = 0.0 ! ! R8 R(7,8) 1.099 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1005 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0983 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0985 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0991 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.7176 -DE/DX = 0.0 ! ! A2 A(2,1,5) 125.0687 -DE/DX = 0.0 ! ! A3 A(3,1,5) 92.8321 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.5448 -DE/DX = 0.0 ! ! A5 A(1,3,11) 120.5865 -DE/DX = 0.0 ! ! A6 A(4,3,11) 116.2624 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.0079 -DE/DX = 0.0 ! ! A8 A(1,5,7) 119.1093 -DE/DX = 0.0 ! ! A9 A(6,5,7) 117.8711 -DE/DX = 0.0 ! ! A10 A(5,7,8) 112.3501 -DE/DX = 0.0 ! ! A11 A(5,7,9) 111.0269 -DE/DX = 0.0 ! ! A12 A(5,7,10) 111.2332 -DE/DX = 0.0 ! ! A13 A(8,7,9) 106.9022 -DE/DX = 0.0 ! ! A14 A(8,7,10) 107.7105 -DE/DX = 0.0 ! ! A15 A(9,7,10) 107.3689 -DE/DX = 0.0 ! ! A16 A(3,11,12) 111.1516 -DE/DX = 0.0 ! ! A17 A(3,11,13) 112.7898 -DE/DX = 0.0 ! ! A18 A(3,11,14) 110.565 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.3416 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.5813 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.1707 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 21.7591 -DE/DX = 0.0 ! ! D2 D(2,1,3,11) -143.2511 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -116.3231 -DE/DX = 0.0 ! ! D4 D(5,1,3,11) 78.6668 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -87.4881 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 93.7866 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 51.0049 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -127.7203 -DE/DX = 0.0 ! ! D9 D(1,3,11,12) -126.7858 -DE/DX = 0.0 ! ! D10 D(1,3,11,13) -6.174 -DE/DX = 0.0 ! ! D11 D(1,3,11,14) 113.8025 -DE/DX = 0.0 ! ! D12 D(4,3,11,12) 67.4433 -DE/DX = 0.0 ! ! D13 D(4,3,11,13) -171.9449 -DE/DX = 0.0 ! ! D14 D(4,3,11,14) -51.9684 -DE/DX = 0.0 ! ! D15 D(1,5,7,8) -23.6689 -DE/DX = 0.0 ! ! D16 D(1,5,7,9) 95.9895 -DE/DX = 0.0 ! ! D17 D(1,5,7,10) -144.5076 -DE/DX = 0.0 ! ! D18 D(6,5,7,8) 157.5404 -DE/DX = 0.0 ! ! D19 D(6,5,7,9) -82.8013 -DE/DX = 0.0 ! ! D20 D(6,5,7,10) 36.7016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C4H9N1|JH6215|15-Dec-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|N,3.3306201594,1.865019696,0.2583600087|H,2.5275 844569,1.2620315932,0.295267334|C,4.4741550451,1.7417866608,1.03818614 5|H,4.7450983535,0.7994103254,1.5039610078|C,4.0674423321,2.156365621, -0.8996075377|H,4.8937817736,1.5456218721,-1.242482548|C,3.7276211516, 3.3694415375,-1.6860247427|H,2.6903043285,3.6949037111,-1.5249729552|H ,4.3750147603,4.2146580154,-1.4076426076|H,3.8599837615,3.1956947538,- 2.7623706054|C,5.1864049354,2.9523342523,1.5362663608|H,6.2516953785,2 .9230649981,1.2699588932|H,4.7729350579,3.8864868565,1.1308803542|H,5. 1195828457,3.0163229667,2.632009793||Version=EM64W-G09RevD.01|State=1- 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:57:35 2017.