Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9404. 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 27-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 C 0.85416 -0.69722 0.03276 H 1.16583 -1.53483 0.68387 H 1.25959 -0.92617 -0.97224 C -0.98832 -1.05318 0.02695 H -1.85031 -1.46131 -0.53628 H -0.75026 -1.80364 0.80337 C -1.42682 0.25426 0.71252 H -0.76396 0.45857 1.58023 H -2.4444 0.13202 1.12813 C -1.36384 1.42351 -0.22552 H -2.18202 2.13358 -0.17966 C -0.32718 1.55033 -1.06133 H -0.2225 2.37331 -1.75953 C 0.76578 0.52251 -1.05527 H 1.44274 0.72856 -0.19893 H 1.39097 0.60124 -1.96416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 estimate D2E/DX2 ! ! R2 R(1,3) 1.1076 estimate D2E/DX2 ! ! R3 R(1,4) 1.8766 estimate D2E/DX2 ! ! R4 R(1,14) 1.6369 estimate D2E/DX2 ! ! R5 R(4,5) 1.1076 estimate D2E/DX2 ! ! R6 R(4,6) 1.1057 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.1109 estimate D2E/DX2 ! ! R9 R(7,9) 1.106 estimate D2E/DX2 ! ! R10 R(7,10) 1.5003 estimate D2E/DX2 ! ! R11 R(10,11) 1.0843 estimate D2E/DX2 ! ! R12 R(10,12) 1.3377 estimate D2E/DX2 ! ! R13 R(12,13) 1.0843 estimate D2E/DX2 ! ! R14 R(12,14) 1.5003 estimate D2E/DX2 ! ! R15 R(14,15) 1.1109 estimate D2E/DX2 ! ! R16 R(14,16) 1.106 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9343 estimate D2E/DX2 ! ! A2 A(2,1,4) 97.7518 estimate D2E/DX2 ! ! A3 A(3,1,4) 108.5046 estimate D2E/DX2 ! ! A4 A(3,1,14) 64.5755 estimate D2E/DX2 ! ! A5 A(4,1,14) 94.9497 estimate D2E/DX2 ! ! A6 A(1,4,5) 146.6751 estimate D2E/DX2 ! ! A7 A(1,4,6) 85.1343 estimate D2E/DX2 ! ! A8 A(1,4,7) 96.7274 estimate D2E/DX2 ! ! A9 A(5,4,6) 105.9343 estimate D2E/DX2 ! ! A10 A(5,4,7) 108.5179 estimate D2E/DX2 ! ! A11 A(6,4,7) 108.96 estimate D2E/DX2 ! ! A12 A(4,7,8) 109.5093 estimate D2E/DX2 ! ! A13 A(4,7,9) 109.5988 estimate D2E/DX2 ! ! A14 A(4,7,10) 111.7985 estimate D2E/DX2 ! ! A15 A(8,7,9) 106.011 estimate D2E/DX2 ! ! A16 A(8,7,10) 108.6614 estimate D2E/DX2 ! ! A17 A(9,7,10) 111.0827 estimate D2E/DX2 ! ! A18 A(7,10,11) 116.8868 estimate D2E/DX2 ! ! A19 A(7,10,12) 119.8068 estimate D2E/DX2 ! ! A20 A(11,10,12) 123.306 estimate D2E/DX2 ! ! A21 A(10,12,13) 123.306 estimate D2E/DX2 ! ! A22 A(10,12,14) 119.8069 estimate D2E/DX2 ! ! A23 A(13,12,14) 116.8867 estimate D2E/DX2 ! ! A24 A(1,14,12) 123.5384 estimate D2E/DX2 ! ! A25 A(1,14,15) 65.9789 estimate D2E/DX2 ! ! A26 A(1,14,16) 124.6654 estimate D2E/DX2 ! ! A27 A(12,14,15) 108.6612 estimate D2E/DX2 ! ! A28 A(12,14,16) 111.0825 estimate D2E/DX2 ! ! A29 A(15,14,16) 106.0109 estimate D2E/DX2 ! ! A30 L(2,1,14,3,-1) 170.5098 estimate D2E/DX2 ! ! A31 L(2,1,14,3,-2) 190.7464 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -103.4887 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 8.3532 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 116.9135 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 6.25 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 118.0919 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -133.3479 estimate D2E/DX2 ! ! D7 D(14,1,4,5) 71.0717 estimate D2E/DX2 ! ! D8 D(14,1,4,6) -177.0864 estimate D2E/DX2 ! ! D9 D(14,1,4,7) -68.5262 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 148.4901 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -114.3369 estimate D2E/DX2 ! ! D12 D(3,1,14,16) -20.9575 estimate D2E/DX2 ! ! D13 D(4,1,14,12) 40.3368 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 137.5098 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -129.1109 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -44.9676 estimate D2E/DX2 ! ! D17 D(1,4,7,9) -160.8656 estimate D2E/DX2 ! ! D18 D(1,4,7,10) 75.5169 estimate D2E/DX2 ! ! D19 D(5,4,7,8) 157.0893 estimate D2E/DX2 ! ! D20 D(5,4,7,9) 41.1912 estimate D2E/DX2 ! ! D21 D(5,4,7,10) -82.4262 estimate D2E/DX2 ! ! D22 D(6,4,7,8) 42.1788 estimate D2E/DX2 ! ! D23 D(6,4,7,9) -73.7192 estimate D2E/DX2 ! ! D24 D(6,4,7,10) 162.6633 estimate D2E/DX2 ! ! D25 D(4,7,10,11) 138.6546 estimate D2E/DX2 ! ! D26 D(4,7,10,12) -41.5528 estimate D2E/DX2 ! ! D27 D(8,7,10,11) -100.3674 estimate D2E/DX2 ! ! D28 D(8,7,10,12) 79.4252 estimate D2E/DX2 ! ! D29 D(9,7,10,11) 15.8778 estimate D2E/DX2 ! ! D30 D(9,7,10,12) -164.3295 estimate D2E/DX2 ! ! D31 D(7,10,12,13) -179.7787 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -0.0004 estimate D2E/DX2 ! ! D33 D(11,10,12,13) 0.0 estimate D2E/DX2 ! ! D34 D(11,10,12,14) 179.7783 estimate D2E/DX2 ! ! D35 D(10,12,14,1) -6.381 estimate D2E/DX2 ! ! D36 D(10,12,14,15) -79.426 estimate D2E/DX2 ! ! D37 D(10,12,14,16) 164.329 estimate D2E/DX2 ! ! D38 D(13,12,14,1) 173.4113 estimate D2E/DX2 ! ! D39 D(13,12,14,15) 100.3662 estimate D2E/DX2 ! ! D40 D(13,12,14,16) -15.8787 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854156 -0.697222 0.032756 2 1 0 1.165831 -1.534826 0.683872 3 1 0 1.259593 -0.926173 -0.972240 4 6 0 -0.988322 -1.053184 0.026950 5 1 0 -1.850306 -1.461307 -0.536284 6 1 0 -0.750257 -1.803637 0.803365 7 6 0 -1.426823 0.254260 0.712519 8 1 0 -0.763956 0.458575 1.580226 9 1 0 -2.444405 0.132017 1.128127 10 6 0 -1.363839 1.423506 -0.225521 11 1 0 -2.182016 2.133582 -0.179659 12 6 0 -0.327180 1.550330 -1.061331 13 1 0 -0.222502 2.373308 -1.759526 14 6 0 0.765780 0.522507 -1.055267 15 1 0 1.442743 0.728564 -0.198929 16 1 0 1.390969 0.601235 -1.964161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105746 0.000000 3 H 1.107616 1.766906 0.000000 4 C 1.876557 2.303020 2.463257 0.000000 5 H 2.867359 3.254423 3.185577 1.107617 0.000000 6 H 2.095742 1.938539 2.821740 1.105747 1.766907 7 C 2.563252 3.150159 3.383588 1.540032 2.163797 8 H 2.519686 2.915677 3.539401 2.179087 3.057076 9 H 3.573231 4.001191 4.387585 2.176573 2.379474 10 C 3.079561 3.997244 3.600136 2.517687 2.942001 11 H 4.156550 5.040931 4.672790 3.409262 3.627732 12 C 2.764791 3.846168 2.942594 2.898232 3.415486 13 H 3.714783 4.813644 3.701756 3.939393 4.341697 14 C 1.636869 2.723465 1.532781 2.594391 3.323969 15 H 1.559801 2.445190 1.835677 3.022536 3.969070 16 H 2.441687 3.409622 1.825964 3.516056 4.098631 6 7 8 9 10 6 H 0.000000 7 C 2.168164 0.000000 8 H 2.391924 1.110879 0.000000 9 H 2.592752 1.105959 1.770576 0.000000 10 C 3.442317 1.500340 2.133465 2.160539 0.000000 11 H 4.303250 2.213176 2.813137 2.405289 1.084308 12 C 3.860723 2.456736 2.891457 3.359758 1.337656 13 H 4.928874 3.471564 3.887585 4.277707 2.134934 14 C 3.341231 2.829228 3.047951 3.901920 2.456737 15 H 3.496554 3.047968 2.847421 4.150525 2.891462 16 H 4.245876 3.901917 4.150510 4.948990 3.359757 11 12 13 14 15 11 H 0.000000 12 C 2.134934 0.000000 13 H 2.528467 1.084309 0.000000 14 C 3.471564 1.500341 2.213176 0.000000 15 H 3.887586 2.133463 2.813127 1.110879 0.000000 16 H 4.277705 2.160538 2.405287 1.105960 1.770576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526415 0.337531 -0.346087 2 1 0 -2.463967 -0.152228 -0.668278 3 1 0 -1.823636 1.106236 0.393890 4 6 0 -0.783196 -1.119205 0.574245 5 1 0 -0.567647 -1.579786 1.558226 6 1 0 -1.622733 -1.697388 0.145810 7 6 0 0.453628 -1.290147 -0.327277 8 1 0 0.147146 -1.228188 -1.393242 9 1 0 0.875873 -2.303021 -0.189652 10 6 0 1.486255 -0.234398 -0.062513 11 1 0 2.521845 -0.555208 -0.043560 12 6 0 1.106358 1.033372 0.131810 13 1 0 1.803755 1.841159 0.323752 14 6 0 -0.349876 1.391270 0.083718 15 1 0 -0.661509 1.470477 -0.979609 16 1 0 -0.529647 2.387409 0.529293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5260171 4.3001414 2.4980686 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2842784981 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.257338007636 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0123 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06569 -0.96484 -0.92468 -0.77317 -0.75630 Alpha occ. eigenvalues -- -0.64069 -0.61058 -0.54051 -0.53666 -0.51176 Alpha occ. eigenvalues -- -0.47320 -0.46623 -0.45707 -0.41123 -0.36728 Alpha occ. eigenvalues -- -0.35328 -0.30159 Alpha virt. eigenvalues -- 0.05741 0.06356 0.09572 0.16172 0.17416 Alpha virt. eigenvalues -- 0.18587 0.19245 0.20998 0.21639 0.22055 Alpha virt. eigenvalues -- 0.22612 0.23256 0.23868 0.24104 0.24513 Alpha virt. eigenvalues -- 0.24549 0.25174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.477433 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.776351 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.810126 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.235184 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855808 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.896403 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.255704 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853871 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878594 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.171165 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866178 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.115944 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862975 0.000000 0.000000 0.000000 14 C 0.000000 4.324040 0.000000 0.000000 15 H 0.000000 0.000000 0.776827 0.000000 16 H 0.000000 0.000000 0.000000 0.843396 Mulliken charges: 1 1 C -0.477433 2 H 0.223649 3 H 0.189874 4 C -0.235184 5 H 0.144192 6 H 0.103597 7 C -0.255704 8 H 0.146129 9 H 0.121406 10 C -0.171165 11 H 0.133822 12 C -0.115944 13 H 0.137025 14 C -0.324040 15 H 0.223173 16 H 0.156604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063911 4 C 0.012605 7 C 0.011831 10 C -0.037343 12 C 0.021081 14 C 0.055737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1171 Y= 0.5341 Z= -0.2907 Tot= 1.2719 N-N= 1.452842784981D+02 E-N=-2.488789693538D+02 KE=-2.086538776483D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.120422572 -0.070901135 -0.088377664 2 1 0.005157902 0.045187966 0.004214604 3 1 0.014137183 -0.073286562 -0.011219578 4 6 0.052355266 0.010836117 0.062401506 5 1 0.032954871 0.007162196 -0.020979574 6 1 -0.014124846 -0.005798558 0.000237792 7 6 -0.005980695 -0.004694276 -0.003990911 8 1 -0.000792559 0.000702762 0.000994314 9 1 -0.000755732 0.000567872 -0.000172695 10 6 -0.000773067 -0.001682634 0.000358741 11 1 0.000404014 0.000169910 0.000310774 12 6 0.000657875 -0.024229532 0.002315812 13 1 0.002052445 -0.002202386 -0.001051942 14 6 0.012920356 0.079385519 0.039584847 15 1 0.032791488 0.058493863 0.012688290 16 1 -0.010581928 -0.019711120 0.002685687 ------------------------------------------------------------------- Cartesian Forces: Max 0.120422572 RMS 0.034632109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066437424 RMS 0.018839735 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00535 0.00671 0.01078 0.01413 0.01763 Eigenvalues --- 0.01876 0.02187 0.02435 0.04130 0.04468 Eigenvalues --- 0.05496 0.05834 0.06349 0.06686 0.07692 Eigenvalues --- 0.07758 0.09207 0.09363 0.09972 0.11847 Eigenvalues --- 0.12195 0.15774 0.16000 0.16000 0.16463 Eigenvalues --- 0.17905 0.21384 0.21795 0.27198 0.31007 Eigenvalues --- 0.31886 0.32507 0.32507 0.32854 0.32854 Eigenvalues --- 0.33031 0.33032 0.33055 0.33055 0.35479 Eigenvalues --- 0.35479 0.55240 RFO step: Lambda=-1.36041740D-01 EMin= 5.35053057D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.04535991 RMS(Int)= 0.00242979 Iteration 2 RMS(Cart)= 0.00230952 RMS(Int)= 0.00094407 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00094405 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08956 -0.03029 0.00000 -0.03292 -0.03292 2.05663 R2 2.09309 0.03050 0.00000 0.03330 0.03330 2.12639 R3 3.54618 -0.06644 0.00000 -0.13204 -0.13289 3.41329 R4 3.09323 0.03074 0.00000 0.04464 0.04487 3.13810 R5 2.09309 -0.01762 0.00000 -0.01923 -0.01923 2.07386 R6 2.08956 0.00106 0.00000 0.00115 0.00115 2.09071 R7 2.91024 0.00003 0.00000 0.00150 0.00152 2.91176 R8 2.09926 0.00043 0.00000 0.00048 0.00048 2.09973 R9 2.08996 0.00057 0.00000 0.00062 0.00062 2.09058 R10 2.83523 -0.00292 0.00000 -0.00334 -0.00351 2.83173 R11 2.04905 -0.00018 0.00000 -0.00019 -0.00019 2.04886 R12 2.52780 -0.00087 0.00000 -0.00146 -0.00106 2.52674 R13 2.04905 -0.00080 0.00000 -0.00082 -0.00082 2.04822 R14 2.83523 -0.01964 0.00000 -0.02286 -0.02230 2.81293 R15 2.09926 0.04061 0.00000 0.04466 0.04466 2.14392 R16 2.08996 -0.00959 0.00000 -0.01043 -0.01043 2.07953 A1 1.84890 -0.01719 0.00000 -0.02760 -0.02711 1.82179 A2 1.70609 0.00477 0.00000 0.02012 0.02112 1.72721 A3 1.89376 0.01283 0.00000 0.01924 0.01392 1.90768 A4 1.12706 0.04384 0.00000 0.11650 0.11600 1.24305 A5 1.65719 0.02132 0.00000 0.04965 0.04937 1.70656 A6 2.55996 -0.03951 0.00000 -0.08447 -0.08470 2.47526 A7 1.48587 0.01393 0.00000 0.03232 0.03318 1.51906 A8 1.68821 0.01535 0.00000 0.03858 0.03810 1.72631 A9 1.84890 -0.00137 0.00000 -0.00291 -0.00286 1.84604 A10 1.89399 0.01691 0.00000 0.02944 0.03038 1.92437 A11 1.90171 -0.00549 0.00000 -0.01216 -0.01307 1.88864 A12 1.91130 -0.00403 0.00000 -0.00481 -0.00416 1.90714 A13 1.91286 0.00178 0.00000 -0.00015 -0.00033 1.91253 A14 1.95125 0.00586 0.00000 0.01411 0.01330 1.96456 A15 1.85024 0.00043 0.00000 -0.00029 -0.00041 1.84983 A16 1.89650 -0.00161 0.00000 -0.00527 -0.00553 1.89097 A17 1.93876 -0.00283 0.00000 -0.00451 -0.00379 1.93497 A18 2.04006 -0.00104 0.00000 -0.00185 -0.00149 2.03857 A19 2.09102 0.00214 0.00000 0.00385 0.00312 2.09414 A20 2.15210 -0.00110 0.00000 -0.00198 -0.00162 2.15047 A21 2.15210 0.00010 0.00000 0.00130 0.00128 2.15337 A22 2.09102 0.00591 0.00000 0.00786 0.00781 2.09884 A23 2.04006 -0.00598 0.00000 -0.00912 -0.00914 2.03092 A24 2.15615 -0.01065 0.00000 -0.01179 -0.01366 2.14249 A25 1.15155 0.05160 0.00000 0.12007 0.12076 1.27231 A26 2.17582 -0.00721 0.00000 -0.01923 -0.02069 2.15513 A27 1.89650 -0.01897 0.00000 -0.02663 -0.02640 1.87009 A28 1.93876 0.01285 0.00000 0.01542 0.01379 1.95254 A29 1.85024 -0.01053 0.00000 -0.01507 -0.01394 1.83630 A30 2.97596 0.02664 0.00000 0.08890 0.08889 3.06485 A31 3.32915 0.03744 0.00000 0.10892 0.10806 3.43721 D1 -1.80622 -0.01029 0.00000 -0.04864 -0.04890 -1.85512 D2 0.14579 -0.01100 0.00000 -0.04605 -0.04633 0.09946 D3 2.04052 -0.01596 0.00000 -0.05714 -0.05650 1.98402 D4 0.10908 -0.02366 0.00000 -0.06542 -0.06594 0.04315 D5 2.06109 -0.02437 0.00000 -0.06282 -0.06337 1.99772 D6 -2.32736 -0.02933 0.00000 -0.07392 -0.07354 -2.40090 D7 1.24043 0.02887 0.00000 0.07279 0.07258 1.31302 D8 -3.09074 0.02817 0.00000 0.07539 0.07515 -3.01559 D9 -1.19601 0.02320 0.00000 0.06430 0.06498 -1.13103 D10 2.59164 -0.02439 0.00000 -0.08587 -0.08375 2.50790 D11 -1.99555 -0.01271 0.00000 -0.04148 -0.03926 -2.03481 D12 -0.36578 0.01111 0.00000 0.02703 0.02775 -0.33803 D13 0.70401 -0.02572 0.00000 -0.07624 -0.07782 0.62619 D14 2.40000 -0.01404 0.00000 -0.03185 -0.03333 2.36666 D15 -2.25341 0.00978 0.00000 0.03666 0.03368 -2.21973 D16 -0.78483 -0.01431 0.00000 -0.03465 -0.03491 -0.81974 D17 -2.80763 -0.01354 0.00000 -0.03149 -0.03188 -2.83951 D18 1.31802 -0.01525 0.00000 -0.03539 -0.03608 1.28194 D19 2.74172 0.00964 0.00000 0.01735 0.01711 2.75884 D20 0.71892 0.01040 0.00000 0.02052 0.02015 0.73907 D21 -1.43861 0.00869 0.00000 0.01661 0.01594 -1.42267 D22 0.73616 0.00512 0.00000 0.01149 0.01137 0.74752 D23 -1.28664 0.00588 0.00000 0.01465 0.01440 -1.27224 D24 2.83901 0.00417 0.00000 0.01075 0.01020 2.84920 D25 2.41998 0.00445 0.00000 0.00570 0.00518 2.42516 D26 -0.72523 0.00692 0.00000 0.00964 0.00903 -0.71620 D27 -1.75174 0.00206 0.00000 0.00511 0.00467 -1.74707 D28 1.38623 0.00452 0.00000 0.00904 0.00853 1.39476 D29 0.27712 0.00001 0.00000 -0.00094 -0.00121 0.27591 D30 -2.86809 0.00247 0.00000 0.00299 0.00264 -2.86545 D31 -3.13773 -0.00340 0.00000 -0.00920 -0.00960 3.13585 D32 -0.00001 0.00339 0.00000 0.00621 0.00563 0.00562 D33 0.00000 -0.00077 0.00000 -0.00500 -0.00549 -0.00549 D34 3.13772 0.00602 0.00000 0.01041 0.00974 -3.13572 D35 -0.11137 0.02014 0.00000 0.05829 0.05840 -0.05297 D36 -1.38625 -0.02945 0.00000 -0.06942 -0.06930 -1.45555 D37 2.86808 -0.01266 0.00000 -0.04400 -0.04444 2.82364 D38 3.02660 0.02651 0.00000 0.07275 0.07261 3.09921 D39 1.75172 -0.02308 0.00000 -0.05496 -0.05509 1.69663 D40 -0.27714 -0.00628 0.00000 -0.02954 -0.03023 -0.30736 Item Value Threshold Converged? Maximum Force 0.066437 0.000450 NO RMS Force 0.018840 0.000300 NO Maximum Displacement 0.261017 0.001800 NO RMS Displacement 0.045504 0.001200 NO Predicted change in Energy=-6.289108D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808637 -0.736755 -0.006600 2 1 0 1.139298 -1.506651 0.687929 3 1 0 1.217685 -1.064298 -1.002366 4 6 0 -0.968280 -1.056995 0.043474 5 1 0 -1.784322 -1.487725 -0.550599 6 1 0 -0.754789 -1.794285 0.840249 7 6 0 -1.428253 0.253492 0.710727 8 1 0 -0.780599 0.465082 1.588443 9 1 0 -2.451776 0.126409 1.110877 10 6 0 -1.360543 1.426656 -0.219090 11 1 0 -2.184570 2.130154 -0.179339 12 6 0 -0.317901 1.565822 -1.044528 13 1 0 -0.215428 2.388877 -1.742283 14 6 0 0.774885 0.555110 -1.049469 15 1 0 1.484311 0.825371 -0.206380 16 1 0 1.381110 0.611271 -1.966151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088323 0.000000 3 H 1.125235 1.748976 0.000000 4 C 1.806237 2.249310 2.423278 0.000000 5 H 2.753784 3.175194 3.065197 1.097441 0.000000 6 H 2.068773 1.921847 2.796205 1.106357 1.757377 7 C 2.549279 3.113028 3.416467 1.540837 2.179350 8 H 2.552302 2.895628 3.611708 2.176895 3.065358 9 H 3.553040 3.967566 4.398695 2.177282 2.410691 10 C 3.070967 3.959315 3.669555 2.528108 2.963631 11 H 4.148288 5.002660 4.738907 3.418615 3.658836 12 C 2.765545 3.816403 3.045871 2.913058 3.423230 13 H 3.718989 4.787103 3.811260 3.953447 4.348515 14 C 1.660611 2.720700 1.679515 2.613815 3.312339 15 H 1.713675 2.521339 2.067735 3.101762 4.019062 16 H 2.446373 3.404146 1.939876 3.513024 4.053336 6 7 8 9 10 6 H 0.000000 7 C 2.159566 0.000000 8 H 2.380169 1.111131 0.000000 9 H 2.577222 1.106286 1.770763 0.000000 10 C 3.444358 1.498485 2.127941 2.156442 0.000000 11 H 4.299426 2.210451 2.805112 2.398135 1.084210 12 C 3.877315 2.456829 2.891064 3.357246 1.337093 13 H 4.945627 3.471033 3.887691 4.273235 2.134777 14 C 3.380916 2.836033 3.063693 3.906689 2.451362 15 H 3.601610 3.106631 2.912218 4.209096 2.907731 16 H 4.269033 3.896948 4.162872 4.939050 3.351677 11 12 13 14 15 11 H 0.000000 12 C 2.133419 0.000000 13 H 2.527301 1.083874 0.000000 14 C 3.463563 1.488538 2.196227 0.000000 15 H 3.894083 2.121021 2.773564 1.134515 0.000000 16 H 4.267761 2.155736 2.399778 1.100441 1.775749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376852 0.723476 -0.308410 2 1 0 -2.363470 0.516456 -0.718501 3 1 0 -1.555166 1.531056 0.454593 4 6 0 -1.089460 -0.845555 0.538964 5 1 0 -1.056919 -1.291430 1.541218 6 1 0 -2.033705 -1.198755 0.083248 7 6 0 0.082092 -1.367041 -0.315258 8 1 0 -0.165997 -1.245053 -1.391447 9 1 0 0.204625 -2.454356 -0.152163 10 6 0 1.362522 -0.638552 -0.040921 11 1 0 2.264893 -1.237561 0.008329 12 6 0 1.353510 0.687559 0.129857 13 1 0 2.245172 1.268367 0.335725 14 6 0 0.074008 1.444610 0.055731 15 1 0 -0.132501 1.645872 -1.041525 16 1 0 0.158146 2.438419 0.520742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5597615 4.2932008 2.4867146 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1481880746 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990005 0.001758 0.005838 0.140901 Ang= 16.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.194472188240 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.113854000 -0.044284994 -0.118413138 2 1 0.010551815 0.041137111 0.009475609 3 1 0.002295902 -0.051115665 0.003867479 4 6 0.059635679 0.012495555 0.055639476 5 1 0.027610707 0.007266334 -0.019506568 6 1 -0.015554059 -0.007356448 0.001777861 7 6 -0.007128112 -0.004585464 -0.002752153 8 1 -0.000689579 0.000403851 0.001107099 9 1 -0.000656744 0.000288543 -0.000150864 10 6 -0.001462891 -0.001377733 -0.000572663 11 1 0.000270499 0.000518981 0.000504449 12 6 -0.004063410 -0.019879347 -0.000123648 13 1 0.001206763 -0.000497271 -0.000953804 14 6 0.034406524 0.047998783 0.072302975 15 1 0.017281064 0.039381725 -0.004265834 16 1 -0.009850156 -0.020393962 0.002063724 ------------------------------------------------------------------- Cartesian Forces: Max 0.118413138 RMS 0.033346861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064853809 RMS 0.015487991 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.29D-02 DEPred=-6.29D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 5.0454D-01 1.2306D+00 Trust test= 1.00D+00 RLast= 4.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08651977 RMS(Int)= 0.01341028 Iteration 2 RMS(Cart)= 0.01456233 RMS(Int)= 0.00553142 Iteration 3 RMS(Cart)= 0.00016344 RMS(Int)= 0.00553002 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00553002 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00553002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05663 -0.01985 -0.06585 0.00000 -0.06585 1.99078 R2 2.12639 0.01229 0.06659 0.00000 0.06659 2.19298 R3 3.41329 -0.06485 -0.26577 0.00000 -0.26964 3.14365 R4 3.13810 -0.00470 0.08973 0.00000 0.09050 3.22859 R5 2.07386 -0.01282 -0.03846 0.00000 -0.03846 2.03540 R6 2.09071 0.00318 0.00231 0.00000 0.00231 2.09302 R7 2.91176 -0.00081 0.00304 0.00000 0.00281 2.91457 R8 2.09973 0.00055 0.00095 0.00000 0.00095 2.10069 R9 2.09058 0.00052 0.00123 0.00000 0.00123 2.09181 R10 2.83173 -0.00358 -0.00701 0.00000 -0.00792 2.82381 R11 2.04886 0.00015 -0.00037 0.00000 -0.00037 2.04849 R12 2.52674 -0.00024 -0.00213 0.00000 -0.00015 2.52659 R13 2.04822 0.00035 -0.00164 0.00000 -0.00164 2.04658 R14 2.81293 -0.00912 -0.04461 0.00000 -0.04174 2.77119 R15 2.14392 0.01702 0.08933 0.00000 0.08933 2.23325 R16 2.07953 -0.00819 -0.02086 0.00000 -0.02086 2.05867 A1 1.82179 -0.01076 -0.05422 0.00000 -0.05008 1.77171 A2 1.72721 0.00819 0.04225 0.00000 0.04932 1.77653 A3 1.90768 0.00666 0.02783 0.00000 -0.00214 1.90553 A4 1.24305 0.03188 0.23200 0.00000 0.22945 1.47250 A5 1.70656 0.02242 0.09874 0.00000 0.09511 1.80166 A6 2.47526 -0.03644 -0.16940 0.00000 -0.16955 2.30571 A7 1.51906 0.01536 0.06637 0.00000 0.07092 1.58998 A8 1.72631 0.01450 0.07620 0.00000 0.07335 1.79966 A9 1.84604 -0.00210 -0.00572 0.00000 -0.00422 1.84182 A10 1.92437 0.01535 0.06075 0.00000 0.06476 1.98913 A11 1.88864 -0.00662 -0.02614 0.00000 -0.03080 1.85784 A12 1.90714 -0.00295 -0.00832 0.00000 -0.00420 1.90293 A13 1.91253 0.00252 -0.00066 0.00000 -0.00096 1.91157 A14 1.96456 0.00191 0.02661 0.00000 0.01996 1.98452 A15 1.84983 -0.00006 -0.00083 0.00000 -0.00176 1.84807 A16 1.89097 -0.00098 -0.01106 0.00000 -0.01116 1.87981 A17 1.93497 -0.00065 -0.00757 0.00000 -0.00349 1.93148 A18 2.03857 0.00077 -0.00298 0.00000 -0.00109 2.03747 A19 2.09414 -0.00145 0.00624 0.00000 0.00235 2.09649 A20 2.15047 0.00068 -0.00324 0.00000 -0.00128 2.14919 A21 2.15337 -0.00092 0.00255 0.00000 0.00233 2.15570 A22 2.09884 0.00490 0.01563 0.00000 0.01530 2.11414 A23 2.03092 -0.00404 -0.01827 0.00000 -0.01822 2.01270 A24 2.14249 -0.00925 -0.02732 0.00000 -0.03829 2.10420 A25 1.27231 0.03964 0.24152 0.00000 0.24505 1.51736 A26 2.15513 -0.01098 -0.04139 0.00000 -0.04884 2.10629 A27 1.87009 -0.01017 -0.05281 0.00000 -0.05132 1.81877 A28 1.95254 0.01272 0.02757 0.00000 0.01615 1.96869 A29 1.83630 -0.00809 -0.02787 0.00000 -0.02206 1.81425 A30 3.06485 0.02112 0.17778 0.00000 0.17937 3.24422 A31 3.43721 0.04042 0.21612 0.00000 0.21095 3.64816 D1 -1.85512 -0.01255 -0.09780 0.00000 -0.09816 -1.95328 D2 0.09946 -0.01202 -0.09267 0.00000 -0.09402 0.00544 D3 1.98402 -0.01649 -0.11301 0.00000 -0.10810 1.87592 D4 0.04315 -0.01898 -0.13187 0.00000 -0.13304 -0.08989 D5 1.99772 -0.01845 -0.12674 0.00000 -0.12889 1.86883 D6 -2.40090 -0.02292 -0.14708 0.00000 -0.14298 -2.54388 D7 1.31302 0.02231 0.14516 0.00000 0.14291 1.45593 D8 -3.01559 0.02285 0.15030 0.00000 0.14705 -2.86854 D9 -1.13103 0.01837 0.12996 0.00000 0.13297 -0.99806 D10 2.50790 -0.02210 -0.16749 0.00000 -0.15253 2.35537 D11 -2.03481 -0.00871 -0.07852 0.00000 -0.06554 -2.10035 D12 -0.33803 0.00879 0.05550 0.00000 0.06008 -0.27795 D13 0.62619 -0.02321 -0.15564 0.00000 -0.16305 0.46313 D14 2.36666 -0.00982 -0.06667 0.00000 -0.07606 2.29060 D15 -2.21973 0.00767 0.06735 0.00000 0.04955 -2.17019 D16 -0.81974 -0.01400 -0.06982 0.00000 -0.07080 -0.89055 D17 -2.83951 -0.01367 -0.06375 0.00000 -0.06581 -2.90532 D18 1.28194 -0.01604 -0.07216 0.00000 -0.07487 1.20706 D19 2.75884 0.00809 0.03423 0.00000 0.03357 2.79241 D20 0.73907 0.00842 0.04029 0.00000 0.03857 0.77764 D21 -1.42267 0.00606 0.03188 0.00000 0.02950 -1.39316 D22 0.74752 0.00607 0.02273 0.00000 0.02214 0.76967 D23 -1.27224 0.00640 0.02880 0.00000 0.02713 -1.24511 D24 2.84920 0.00404 0.02039 0.00000 0.01807 2.86728 D25 2.42516 0.00467 0.01036 0.00000 0.00694 2.43210 D26 -0.71620 0.00650 0.01806 0.00000 0.01485 -0.70135 D27 -1.74707 0.00151 0.00934 0.00000 0.00659 -1.74047 D28 1.39476 0.00333 0.01705 0.00000 0.01451 1.40927 D29 0.27591 0.00049 -0.00242 0.00000 -0.00385 0.27206 D30 -2.86545 0.00232 0.00528 0.00000 0.00407 -2.86138 D31 3.13585 -0.00251 -0.01921 0.00000 -0.02232 3.11353 D32 0.00562 0.00358 0.01125 0.00000 0.00683 0.01245 D33 -0.00549 -0.00057 -0.01098 0.00000 -0.01388 -0.01937 D34 -3.13572 0.00553 0.01948 0.00000 0.01527 -3.12045 D35 -0.05297 0.01700 0.11680 0.00000 0.11595 0.06298 D36 -1.45555 -0.02283 -0.13860 0.00000 -0.13790 -1.59344 D37 2.82364 -0.01387 -0.08888 0.00000 -0.09033 2.73331 D38 3.09921 0.02266 0.14522 0.00000 0.14273 -3.04125 D39 1.69663 -0.01717 -0.11018 0.00000 -0.11112 1.58552 D40 -0.30736 -0.00820 -0.06046 0.00000 -0.06355 -0.37092 Item Value Threshold Converged? Maximum Force 0.064854 0.000450 NO RMS Force 0.015488 0.000300 NO Maximum Displacement 0.507453 0.001800 NO RMS Displacement 0.091611 0.001200 NO Predicted change in Energy=-8.958718D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710248 -0.806801 -0.080995 2 1 0 1.096045 -1.436666 0.670169 3 1 0 1.091374 -1.332830 -1.042627 4 6 0 -0.926748 -1.061879 0.069262 5 1 0 -1.645857 -1.537336 -0.576449 6 1 0 -0.761132 -1.772393 0.902611 7 6 0 -1.428192 0.249861 0.706962 8 1 0 -0.810623 0.476490 1.603053 9 1 0 -2.461329 0.109215 1.078662 10 6 0 -1.352647 1.429491 -0.207194 11 1 0 -2.188286 2.119567 -0.183010 12 6 0 -0.295351 1.589766 -1.009715 13 1 0 -0.195573 2.409167 -1.710801 14 6 0 0.799426 0.614218 -1.025304 15 1 0 1.564224 1.023646 -0.222766 16 1 0 1.363887 0.628022 -1.956963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.053478 0.000000 3 H 1.160474 1.715947 0.000000 4 C 1.663550 2.143186 2.320027 0.000000 5 H 2.516027 3.013672 2.784165 1.077089 0.000000 6 H 2.016137 1.901538 2.721938 1.107578 1.739428 7 C 2.512039 3.036034 3.451693 1.542326 2.211017 8 H 2.606895 2.857590 3.727043 2.175449 3.082749 9 H 3.498970 3.900195 4.381901 2.178368 2.472957 10 C 3.045072 3.870492 3.781745 2.542586 3.004061 11 H 4.120138 4.915438 4.838817 3.431722 3.717790 12 C 2.759943 3.730587 3.235066 2.931565 3.433708 13 H 3.717423 4.704012 4.013132 3.968803 4.354878 14 C 1.708499 2.677450 1.968890 2.643303 3.287866 15 H 2.024823 2.658883 2.539437 3.261846 4.121692 16 H 2.450555 3.352089 2.180646 3.494047 3.956407 6 7 8 9 10 6 H 0.000000 7 C 2.138401 0.000000 8 H 2.355959 1.111635 0.000000 9 H 2.542068 1.106939 1.770511 0.000000 10 C 3.440002 1.494293 2.116363 2.150751 0.000000 11 H 4.285171 2.205808 2.790641 2.389118 1.084012 12 C 3.895902 2.454720 2.886423 3.353328 1.337012 13 H 4.963388 3.468072 3.885248 4.266677 2.135279 14 C 3.442108 2.845308 3.085366 3.913339 2.442414 15 H 3.806782 3.227645 3.045142 4.328392 2.945011 16 H 4.295913 3.877526 4.174347 4.910851 3.329204 11 12 13 14 15 11 H 0.000000 12 C 2.132447 0.000000 13 H 2.527631 1.083003 0.000000 14 C 3.449921 1.466449 2.163740 0.000000 15 H 3.909470 2.097093 2.689015 1.181785 0.000000 16 H 4.241409 2.138996 2.380124 1.089402 1.789999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173469 0.988110 -0.234222 2 1 0 -2.060105 1.036991 -0.801058 3 1 0 -1.367828 1.801485 0.570356 4 6 0 -1.300605 -0.515246 0.466602 5 1 0 -1.448066 -0.826147 1.487247 6 1 0 -2.269079 -0.693230 -0.040457 7 6 0 -0.249124 -1.346865 -0.296004 8 1 0 -0.410550 -1.221220 -1.388656 9 1 0 -0.406578 -2.422658 -0.088180 10 6 0 1.160839 -0.952774 0.003346 11 1 0 1.879042 -1.757139 0.114087 12 6 0 1.483849 0.338297 0.131410 13 1 0 2.481497 0.684017 0.372392 14 6 0 0.470691 1.390100 -0.001606 15 1 0 0.497559 1.675394 -1.148123 16 1 0 0.751031 2.312768 0.505238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6683586 4.2614275 2.4772527 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1524344675 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992114 0.005332 0.011157 0.124729 Ang= 14.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.105595549224 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.081763341 -0.000599397 -0.143715599 2 1 0.022774858 0.030029887 0.019292121 3 1 -0.009636749 -0.011696047 0.020357653 4 6 0.056755621 0.015008852 0.045767648 5 1 0.013674181 0.006417507 -0.018345222 6 1 -0.017538346 -0.010710488 0.004887774 7 6 -0.010273277 -0.003996267 -0.000516591 8 1 -0.000347511 -0.000445510 0.001411901 9 1 -0.000526304 -0.000085043 -0.000255036 10 6 -0.002024954 -0.000245699 -0.003096669 11 1 0.000153834 0.001047117 0.000743793 12 6 -0.015063027 -0.010745998 -0.003345923 13 1 -0.000358960 0.002870660 -0.000706908 14 6 0.057526238 -0.002601290 0.099155772 15 1 -0.007150368 0.005056641 -0.021413554 16 1 -0.006201895 -0.019304924 -0.000221161 ------------------------------------------------------------------- Cartesian Forces: Max 0.143715599 RMS 0.032572111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054827032 RMS 0.012651567 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.674 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.12274. Iteration 1 RMS(Cart)= 0.09410140 RMS(Int)= 0.01938696 Iteration 2 RMS(Cart)= 0.02122860 RMS(Int)= 0.00861083 Iteration 3 RMS(Cart)= 0.00037303 RMS(Int)= 0.00860603 Iteration 4 RMS(Cart)= 0.00000398 RMS(Int)= 0.00860603 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00860603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99078 0.00414 -0.07393 0.00000 -0.07393 1.91685 R2 2.19298 -0.01473 0.07476 0.00000 0.07476 2.26774 R3 3.14365 -0.04122 -0.30273 0.00000 -0.30673 2.83692 R4 3.22859 -0.05483 0.10160 0.00000 0.10168 3.33028 R5 2.03540 -0.00096 -0.04318 0.00000 -0.04318 1.99222 R6 2.09302 0.00793 0.00259 0.00000 0.00259 2.09561 R7 2.91457 -0.00214 0.00316 0.00000 0.00226 2.91684 R8 2.10069 0.00085 0.00107 0.00000 0.00107 2.10175 R9 2.09181 0.00042 0.00139 0.00000 0.00139 2.09320 R10 2.82381 -0.00299 -0.00889 0.00000 -0.00954 2.81427 R11 2.04849 0.00056 -0.00042 0.00000 -0.00042 2.04807 R12 2.52659 0.00070 -0.00017 0.00000 0.00244 2.52902 R13 2.04658 0.00260 -0.00185 0.00000 -0.00185 2.04473 R14 2.77119 0.01181 -0.04687 0.00000 -0.04360 2.72758 R15 2.23325 -0.01742 0.10029 0.00000 0.10029 2.33354 R16 2.05867 -0.00327 -0.02342 0.00000 -0.02342 2.03525 A1 1.77171 -0.00202 -0.05622 0.00000 -0.04697 1.72475 A2 1.77653 0.01428 0.05537 0.00000 0.06788 1.84441 A3 1.90553 -0.00030 -0.00241 0.00000 -0.04438 1.86115 A4 1.47250 0.01334 0.25761 0.00000 0.25591 1.72841 A5 1.80166 0.02085 0.10678 0.00000 0.09693 1.89859 A6 2.30571 -0.02750 -0.19036 0.00000 -0.18803 2.11768 A7 1.58998 0.01687 0.07963 0.00000 0.08482 1.67480 A8 1.79966 0.01283 0.08235 0.00000 0.07857 1.87822 A9 1.84182 -0.00234 -0.00473 0.00000 0.00008 1.84191 A10 1.98913 0.00891 0.07271 0.00000 0.07519 2.06432 A11 1.85784 -0.00708 -0.03459 0.00000 -0.04009 1.81775 A12 1.90293 -0.00137 -0.00472 0.00000 0.00203 1.90496 A13 1.91157 0.00413 -0.00108 0.00000 0.00005 1.91163 A14 1.98452 -0.00543 0.02241 0.00000 0.00860 1.99312 A15 1.84807 -0.00088 -0.00198 0.00000 -0.00380 1.84427 A16 1.87981 0.00120 -0.01253 0.00000 -0.00974 1.87007 A17 1.93148 0.00252 -0.00392 0.00000 0.00177 1.93325 A18 2.03747 0.00280 -0.00123 0.00000 0.00095 2.03842 A19 2.09649 -0.00527 0.00264 0.00000 -0.00208 2.09442 A20 2.14919 0.00247 -0.00144 0.00000 0.00100 2.15019 A21 2.15570 -0.00335 0.00261 0.00000 0.00240 2.15810 A22 2.11414 0.00416 0.01718 0.00000 0.01614 2.13027 A23 2.01270 -0.00094 -0.02046 0.00000 -0.01983 1.99288 A24 2.10420 -0.00644 -0.04299 0.00000 -0.05856 2.04564 A25 1.51736 0.01784 0.27513 0.00000 0.27921 1.79657 A26 2.10629 -0.01407 -0.05483 0.00000 -0.06619 2.04010 A27 1.81877 0.00378 -0.05762 0.00000 -0.05555 1.76322 A28 1.96869 0.01032 0.01813 0.00000 -0.00197 1.96672 A29 1.81425 -0.00290 -0.02476 0.00000 -0.01886 1.79539 A30 3.24422 0.01132 0.20139 0.00000 0.20894 3.45316 A31 3.64816 0.04139 0.23684 0.00000 0.22977 3.87793 D1 -1.95328 -0.01504 -0.11021 0.00000 -0.10701 -2.06029 D2 0.00544 -0.01245 -0.10556 0.00000 -0.10645 -0.10101 D3 1.87592 -0.01436 -0.12137 0.00000 -0.11086 1.76506 D4 -0.08989 -0.01129 -0.14937 0.00000 -0.14683 -0.23672 D5 1.86883 -0.00869 -0.14471 0.00000 -0.14628 1.72255 D6 -2.54388 -0.01060 -0.16053 0.00000 -0.15068 -2.69456 D7 1.45593 0.01022 0.16045 0.00000 0.15637 1.61230 D8 -2.86854 0.01281 0.16510 0.00000 0.15693 -2.71161 D9 -0.99806 0.01090 0.14929 0.00000 0.15252 -0.84554 D10 2.35537 -0.01671 -0.17125 0.00000 -0.14327 2.21210 D11 -2.10035 -0.00230 -0.07358 0.00000 -0.05440 -2.15475 D12 -0.27795 0.00363 0.06745 0.00000 0.07590 -0.20206 D13 0.46313 -0.01873 -0.18307 0.00000 -0.19035 0.27278 D14 2.29060 -0.00432 -0.08540 0.00000 -0.10148 2.18912 D15 -2.17019 0.00161 0.05563 0.00000 0.02881 -2.14138 D16 -0.89055 -0.01264 -0.07949 0.00000 -0.07978 -0.97033 D17 -2.90532 -0.01310 -0.07389 0.00000 -0.07640 -2.98172 D18 1.20706 -0.01563 -0.08406 0.00000 -0.08512 1.12195 D19 2.79241 0.00519 0.03769 0.00000 0.03831 2.83072 D20 0.77764 0.00473 0.04330 0.00000 0.04169 0.81932 D21 -1.39316 0.00220 0.03312 0.00000 0.03297 -1.36019 D22 0.76967 0.00772 0.02486 0.00000 0.02438 0.79404 D23 -1.24511 0.00726 0.03046 0.00000 0.02776 -1.21735 D24 2.86728 0.00473 0.02029 0.00000 0.01904 2.88631 D25 2.43210 0.00492 0.00779 0.00000 0.00191 2.43400 D26 -0.70135 0.00570 0.01668 0.00000 0.01258 -0.68877 D27 -1.74047 0.00059 0.00740 0.00000 0.00303 -1.73744 D28 1.40927 0.00137 0.01629 0.00000 0.01370 1.42297 D29 0.27206 0.00156 -0.00432 0.00000 -0.00605 0.26601 D30 -2.86138 0.00234 0.00457 0.00000 0.00461 -2.85677 D31 3.11353 -0.00056 -0.02506 0.00000 -0.03136 3.08217 D32 0.01245 0.00357 0.00767 0.00000 -0.00104 0.01141 D33 -0.01937 0.00027 -0.01558 0.00000 -0.01998 -0.03934 D34 -3.12045 0.00441 0.01715 0.00000 0.01034 -3.11011 D35 0.06298 0.01105 0.13018 0.00000 0.12551 0.18850 D36 -1.59344 -0.01073 -0.15482 0.00000 -0.15349 -1.74693 D37 2.73331 -0.01401 -0.10142 0.00000 -0.10136 2.63196 D38 -3.04125 0.01493 0.16025 0.00000 0.15277 -2.88847 D39 1.58552 -0.00684 -0.12475 0.00000 -0.12623 1.45929 D40 -0.37092 -0.01013 -0.07135 0.00000 -0.07410 -0.44502 Item Value Threshold Converged? Maximum Force 0.054827 0.000450 NO RMS Force 0.012652 0.000300 NO Maximum Displacement 0.525289 0.001800 NO RMS Displacement 0.103768 0.001200 NO Predicted change in Energy=-4.045584D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592413 -0.868620 -0.154733 2 1 0 1.060168 -1.345488 0.608627 3 1 0 0.894543 -1.610801 -1.048027 4 6 0 -0.876787 -1.061512 0.085996 5 1 0 -1.482225 -1.578930 -0.604760 6 1 0 -0.762821 -1.745309 0.951560 7 6 0 -1.423869 0.242448 0.704751 8 1 0 -0.840334 0.484747 1.620048 9 1 0 -2.464790 0.081370 1.047499 10 6 0 -1.341384 1.426457 -0.194791 11 1 0 -2.189808 2.100830 -0.193759 12 6 0 -0.264879 1.604398 -0.969727 13 1 0 -0.166151 2.412505 -1.682465 14 6 0 0.835075 0.669871 -0.979284 15 1 0 1.644356 1.250209 -0.249116 16 1 0 1.345958 0.639361 -1.926920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.014355 0.000000 3 H 1.200037 1.685919 0.000000 4 C 1.501236 2.026223 2.173784 0.000000 5 H 2.238568 2.826759 2.417960 1.054239 0.000000 6 H 1.956816 1.897564 2.600634 1.108949 1.722602 7 C 2.457352 2.949783 3.446998 1.543525 2.244023 8 H 2.652209 2.825711 3.810478 2.178431 3.101702 9 H 3.419698 3.828036 4.305786 2.180004 2.540076 10 C 3.001425 3.754545 3.866823 2.546504 3.036488 11 H 4.069387 4.804505 4.900939 3.435505 3.769645 12 C 2.741346 3.598440 3.418756 2.931904 3.427638 13 H 3.697995 4.568968 4.208869 3.962481 4.338784 14 C 1.762306 2.575616 2.282483 2.657627 3.250731 15 H 2.367473 2.795468 3.063634 3.436935 4.231550 16 H 2.445911 3.232692 2.457531 3.447521 3.829822 6 7 8 9 10 6 H 0.000000 7 C 2.109284 0.000000 8 H 2.329385 1.112201 0.000000 9 H 2.498531 1.107673 1.769006 0.000000 10 C 3.421835 1.489247 2.105115 2.148159 0.000000 11 H 4.259205 2.201718 2.778974 2.386327 1.083791 12 C 3.893562 2.449906 2.879531 3.350884 1.338302 13 H 4.957975 3.462629 3.882958 4.262703 2.136969 14 C 3.480593 2.849823 3.098030 3.917051 2.434096 15 H 4.026072 3.367410 3.202092 4.464581 2.991431 16 H 4.291765 3.841246 4.169504 4.866243 3.292658 11 12 13 14 15 11 H 0.000000 12 C 2.133993 0.000000 13 H 2.531516 1.082026 0.000000 14 C 3.437239 1.443374 2.129247 0.000000 15 H 3.927778 2.071209 2.585219 1.234857 0.000000 16 H 4.200165 2.107679 2.343133 1.077009 1.810305 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082437 1.041287 -0.154867 2 1 0 -1.796287 1.214686 -0.854344 3 1 0 -1.448222 1.822877 0.679044 4 6 0 -1.368853 -0.329583 0.385864 5 1 0 -1.610264 -0.479044 1.401148 6 1 0 -2.317287 -0.476625 -0.169670 7 6 0 -0.383411 -1.311027 -0.283570 8 1 0 -0.479867 -1.227936 -1.388461 9 1 0 -0.671229 -2.351501 -0.035551 10 6 0 1.046388 -1.064375 0.052131 11 1 0 1.663537 -1.936949 0.231976 12 6 0 1.506335 0.189286 0.140652 13 1 0 2.518407 0.437445 0.432040 14 6 0 0.653024 1.334781 -0.066783 15 1 0 0.941623 1.636898 -1.228810 16 1 0 0.973312 2.197942 0.492070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8246326 4.2326501 2.4882067 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5802571905 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998494 0.006308 0.012188 0.053117 Ang= 6.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705879499085E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001425291 0.033637158 -0.145050971 2 1 0.040065434 0.015095396 0.032578077 3 1 -0.006575953 0.024168816 0.023315032 4 6 0.006240248 0.014574578 0.046713240 5 1 -0.008929847 0.002147355 -0.020308847 6 1 -0.018847633 -0.014964423 0.008969301 7 6 -0.015045400 -0.002090698 0.001940348 8 1 0.000195009 -0.001684115 0.001591305 9 1 -0.000389799 -0.000213824 -0.000596001 10 6 -0.001770129 0.002066761 -0.006443389 11 1 0.000203349 0.001427402 0.000763862 12 6 -0.029571307 0.000565656 -0.004429900 13 1 -0.002209297 0.006576112 -0.000598324 14 6 0.063088251 -0.035179458 0.091404804 15 1 -0.025073779 -0.028623191 -0.025655943 16 1 0.000046144 -0.017503525 -0.004192594 ------------------------------------------------------------------- Cartesian Forces: Max 0.145050971 RMS 0.031313682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085060473 RMS 0.015166813 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.00628 0.01173 0.01411 0.01775 Eigenvalues --- 0.01905 0.02817 0.03218 0.04107 0.04940 Eigenvalues --- 0.05510 0.05697 0.06147 0.06565 0.07126 Eigenvalues --- 0.08395 0.09440 0.09713 0.10643 0.11924 Eigenvalues --- 0.12727 0.15912 0.15997 0.16944 0.18661 Eigenvalues --- 0.19548 0.21594 0.22737 0.27369 0.31067 Eigenvalues --- 0.31683 0.32286 0.32508 0.32729 0.32892 Eigenvalues --- 0.33022 0.33032 0.33040 0.34739 0.35479 Eigenvalues --- 0.35538 0.55417 RFO step: Lambda=-7.68057276D-02 EMin= 3.98092360D-03 Quartic linear search produced a step of -0.05157. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.966 Iteration 1 RMS(Cart)= 0.07358470 RMS(Int)= 0.01115137 Iteration 2 RMS(Cart)= 0.01629870 RMS(Int)= 0.00192596 Iteration 3 RMS(Cart)= 0.00022138 RMS(Int)= 0.00191447 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00191447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91685 0.03590 0.00381 0.06994 0.07375 1.99061 R2 2.26774 -0.03396 -0.00386 -0.07396 -0.07781 2.18993 R3 2.83692 0.03816 0.01582 0.09466 0.11127 2.94820 R4 3.33028 -0.08506 -0.00524 -0.26408 -0.26976 3.06052 R5 1.99222 0.01738 0.00223 0.03274 0.03497 2.02719 R6 2.09561 0.01429 -0.00013 0.02899 0.02885 2.12446 R7 2.91684 -0.00151 -0.00012 -0.00556 -0.00559 2.91125 R8 2.10175 0.00105 -0.00006 0.00225 0.00220 2.10395 R9 2.09320 0.00021 -0.00007 0.00050 0.00043 2.09363 R10 2.81427 0.00053 0.00049 0.00443 0.00566 2.81993 R11 2.04807 0.00073 0.00002 0.00155 0.00157 2.04964 R12 2.52902 0.00249 -0.00013 0.00350 0.00312 2.53214 R13 2.04473 0.00510 0.00010 0.00988 0.00998 2.05471 R14 2.72758 0.03681 0.00225 0.07298 0.07427 2.80185 R15 2.33354 -0.04505 -0.00517 -0.09755 -0.10272 2.23082 R16 2.03525 0.00421 0.00121 0.00712 0.00832 2.04357 A1 1.72475 0.00362 0.00242 0.04586 0.04221 1.76696 A2 1.84441 0.02068 -0.00350 0.13630 0.12761 1.97202 A3 1.86115 0.00212 0.00229 0.03813 0.03583 1.89698 A4 1.72841 -0.00238 -0.01320 0.03103 0.01761 1.74602 A5 1.89859 0.01018 -0.00500 0.07252 0.06661 1.96520 A6 2.11768 -0.01174 0.00970 -0.07325 -0.06206 2.05563 A7 1.67480 0.01715 -0.00437 0.11500 0.10949 1.78429 A8 1.87822 0.00848 -0.00405 0.03777 0.03013 1.90835 A9 1.84191 -0.00217 0.00000 -0.01087 -0.00908 1.83282 A10 2.06432 -0.00254 -0.00388 -0.02782 -0.03343 2.03089 A11 1.81775 -0.00518 0.00207 -0.00211 -0.00281 1.81494 A12 1.90496 0.00009 -0.00010 -0.00448 -0.00594 1.89903 A13 1.91163 0.00473 0.00000 0.01161 0.01290 1.92453 A14 1.99312 -0.01105 -0.00044 -0.02655 -0.02693 1.96619 A15 1.84427 -0.00134 0.00020 0.00068 0.00084 1.84511 A16 1.87007 0.00349 0.00050 0.00473 0.00608 1.87615 A17 1.93325 0.00466 -0.00009 0.01546 0.01429 1.94754 A18 2.03842 0.00234 -0.00005 0.00224 0.00177 2.04019 A19 2.09442 -0.00380 0.00011 -0.00161 -0.00068 2.09374 A20 2.15019 0.00147 -0.00005 -0.00046 -0.00096 2.14923 A21 2.15810 -0.00766 -0.00012 -0.02534 -0.02499 2.13310 A22 2.13027 0.00682 -0.00083 0.02241 0.02065 2.15092 A23 1.99288 0.00080 0.00102 0.00314 0.00458 1.99745 A24 2.04564 -0.00121 0.00302 -0.00897 -0.00842 2.03722 A25 1.79657 -0.00379 -0.01440 0.01493 0.00039 1.79696 A26 2.04010 -0.01386 0.00341 -0.08269 -0.07868 1.96142 A27 1.76322 0.01396 0.00286 0.07190 0.07445 1.83766 A28 1.96672 0.00698 0.00010 0.02253 0.02113 1.98785 A29 1.79539 0.00231 0.00097 0.01599 0.01511 1.81050 A30 3.45316 0.00124 -0.01077 0.07689 0.05982 3.51298 A31 3.87793 0.03496 -0.01185 0.27645 0.26434 4.14227 D1 -2.06029 -0.01692 0.00552 -0.18154 -0.17848 -2.23877 D2 -0.10101 -0.01182 0.00549 -0.14081 -0.14036 -0.24137 D3 1.76506 -0.00938 0.00572 -0.09348 -0.09061 1.67446 D4 -0.23672 -0.00426 0.00757 -0.06486 -0.05545 -0.29218 D5 1.72255 0.00084 0.00754 -0.02413 -0.01733 1.70523 D6 -2.69456 0.00329 0.00777 0.02320 0.03242 -2.66213 D7 1.61230 -0.00187 -0.00806 0.01659 0.01337 1.62567 D8 -2.71161 0.00323 -0.00809 0.05732 0.05150 -2.66011 D9 -0.84554 0.00568 -0.00786 0.10465 0.10125 -0.74429 D10 2.21210 -0.00906 0.00739 -0.04949 -0.04303 2.16907 D11 -2.15475 0.00484 0.00281 0.04258 0.04357 -2.11118 D12 -0.20206 -0.00104 -0.00391 0.03414 0.02803 -0.17403 D13 0.27278 -0.01345 0.00982 -0.12648 -0.11475 0.15803 D14 2.18912 0.00044 0.00523 -0.03440 -0.02815 2.16096 D15 -2.14138 -0.00543 -0.00149 -0.04285 -0.04369 -2.18507 D16 -0.97033 -0.01052 0.00411 -0.09231 -0.08704 -1.05737 D17 -2.98172 -0.01158 0.00394 -0.09703 -0.09182 -3.07354 D18 1.12195 -0.01328 0.00439 -0.10696 -0.10070 1.02124 D19 2.83072 0.00114 -0.00198 0.01444 0.01299 2.84371 D20 0.81932 0.00008 -0.00215 0.00971 0.00821 0.82753 D21 -1.36019 -0.00162 -0.00170 -0.00021 -0.00067 -1.36087 D22 0.79404 0.00906 -0.00126 0.04507 0.04390 0.83794 D23 -1.21735 0.00801 -0.00143 0.04035 0.03911 -1.17824 D24 2.88631 0.00631 -0.00098 0.03042 0.03023 2.91655 D25 2.43400 0.00376 -0.00010 0.01871 0.02000 2.45400 D26 -0.68877 0.00334 -0.00065 0.00848 0.00999 -0.67878 D27 -1.73744 -0.00061 -0.00016 -0.00032 0.00014 -1.73730 D28 1.42297 -0.00103 -0.00071 -0.01055 -0.00987 1.41310 D29 0.26601 0.00215 0.00031 0.01110 0.01215 0.27816 D30 -2.85677 0.00174 -0.00024 0.00087 0.00214 -2.85463 D31 3.08217 0.00138 0.00162 0.01446 0.01598 3.09816 D32 0.01141 0.00211 0.00005 0.01037 0.01143 0.02283 D33 -0.03934 0.00093 0.00103 0.00351 0.00529 -0.03406 D34 -3.11011 0.00166 -0.00053 -0.00057 0.00073 -3.10938 D35 0.18850 0.00486 -0.00647 0.05611 0.04956 0.23806 D36 -1.74693 0.00116 0.00791 -0.00301 0.00495 -1.74198 D37 2.63196 -0.01105 0.00523 -0.06579 -0.06253 2.56942 D38 -2.88847 0.00588 -0.00788 0.05357 0.04652 -2.84195 D39 1.45929 0.00218 0.00651 -0.00555 0.00191 1.46119 D40 -0.44502 -0.01002 0.00382 -0.06834 -0.06557 -0.51059 Item Value Threshold Converged? Maximum Force 0.085060 0.000450 NO RMS Force 0.015167 0.000300 NO Maximum Displacement 0.386694 0.001800 NO RMS Displacement 0.085295 0.001200 NO Predicted change in Energy=-5.423824D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606737 -0.819460 -0.241732 2 1 0 1.264798 -1.154336 0.509553 3 1 0 0.889013 -1.522192 -1.118914 4 6 0 -0.894364 -1.046541 0.117575 5 1 0 -1.509617 -1.551895 -0.601355 6 1 0 -0.826329 -1.752316 0.989995 7 6 0 -1.473995 0.244158 0.727062 8 1 0 -0.905774 0.490880 1.652172 9 1 0 -2.520040 0.078807 1.052476 10 6 0 -1.363591 1.414077 -0.192660 11 1 0 -2.204998 2.097963 -0.219766 12 6 0 -0.265011 1.574135 -0.942977 13 1 0 -0.162467 2.390369 -1.653946 14 6 0 0.869429 0.619494 -0.936979 15 1 0 1.683533 1.107831 -0.235307 16 1 0 1.372143 0.530561 -1.890301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.053383 0.000000 3 H 1.158861 1.711268 0.000000 4 C 1.560119 2.197099 2.221617 0.000000 5 H 2.268203 3.014888 2.454012 1.072744 0.000000 6 H 2.107380 2.227378 2.728159 1.124217 1.743401 7 C 2.529682 3.082869 3.480147 1.540568 2.234226 8 H 2.755278 2.953590 3.866864 2.172276 3.100958 9 H 3.501227 4.017512 4.347386 2.187069 2.532844 10 C 2.978807 3.741427 3.814950 2.524096 2.997557 11 H 4.051876 4.811324 4.846328 3.423371 3.735054 12 C 2.642155 3.448870 3.309072 2.896342 3.381983 13 H 3.590128 4.391212 4.086563 3.935265 4.297000 14 C 1.619557 2.322766 2.149489 2.645510 3.238431 15 H 2.207709 2.418171 2.886008 3.378075 4.171851 16 H 2.264107 2.934229 2.245495 3.414070 3.781871 6 7 8 9 10 6 H 0.000000 7 C 2.115304 0.000000 8 H 2.340239 1.113362 0.000000 9 H 2.495110 1.107901 1.770676 0.000000 10 C 3.422480 1.492243 2.113125 2.161176 0.000000 11 H 4.264845 2.206229 2.788342 2.407248 1.084620 12 C 3.888024 2.453469 2.884235 3.361992 1.339952 13 H 4.959130 3.463456 3.884711 4.269213 2.128661 14 C 3.494897 2.898542 3.141909 3.967212 2.484301 15 H 3.997650 3.412047 3.263083 4.515229 3.062771 16 H 4.282629 3.877257 4.211841 4.900317 3.338687 11 12 13 14 15 11 H 0.000000 12 C 2.135645 0.000000 13 H 2.512828 1.087304 0.000000 14 C 3.486025 1.482676 2.171370 0.000000 15 H 4.012639 2.124867 2.658036 1.180500 0.000000 16 H 4.247750 2.160265 2.422763 1.081413 1.780228 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758254 1.268854 -0.101499 2 1 0 -1.250475 1.705646 -0.924024 3 1 0 -0.938847 2.066579 0.719464 4 6 0 -1.408293 -0.074017 0.354702 5 1 0 -1.660158 -0.180547 1.392004 6 1 0 -2.394784 -0.056282 -0.184172 7 6 0 -0.652789 -1.251573 -0.290221 8 1 0 -0.727134 -1.162388 -1.397512 9 1 0 -1.144662 -2.210304 -0.032654 10 6 0 0.797140 -1.266339 0.062308 11 1 0 1.245058 -2.234921 0.256266 12 6 0 1.479529 -0.115560 0.136633 13 1 0 2.526271 -0.080144 0.428709 14 6 0 0.860277 1.212529 -0.089274 15 1 0 1.143660 1.503676 -1.197655 16 1 0 1.295416 2.005318 0.503679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927159 4.4677638 2.4949593 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5940241020 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994753 -0.003277 0.001192 0.102243 Ang= -11.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.178988224099E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023761105 0.011858461 -0.080114456 2 1 0.010926195 0.009629049 0.017551507 3 1 -0.008565303 0.007178515 0.016583426 4 6 0.033272256 0.004772635 0.037438978 5 1 -0.002026188 0.004563020 -0.013031146 6 1 -0.006002977 -0.004545558 -0.004162282 7 6 -0.006521619 -0.001862617 -0.000801889 8 1 -0.000523196 -0.001051038 0.000905233 9 1 0.000581913 -0.000097685 -0.001609716 10 6 0.003990949 -0.000121186 -0.005513625 11 1 0.000675527 0.000843189 0.000448920 12 6 -0.009416736 -0.004842639 -0.006922989 13 1 -0.000043306 0.002441929 0.001100288 14 6 0.026572075 -0.013207031 0.062561140 15 1 -0.017141103 -0.010236389 -0.017205996 16 1 -0.002017383 -0.005322655 -0.007227393 ------------------------------------------------------------------- Cartesian Forces: Max 0.080114456 RMS 0.018643732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038523449 RMS 0.006984624 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.27D-02 DEPred=-5.42D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 6.23D-01 DXNew= 8.4853D-01 1.8680D+00 Trust test= 9.71D-01 RLast= 6.23D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00358 0.00628 0.01192 0.01397 0.01832 Eigenvalues --- 0.01942 0.02921 0.03680 0.04224 0.04880 Eigenvalues --- 0.05173 0.05791 0.06137 0.06480 0.07463 Eigenvalues --- 0.08533 0.09209 0.09502 0.10769 0.11710 Eigenvalues --- 0.12299 0.13493 0.15996 0.16016 0.18787 Eigenvalues --- 0.19229 0.21601 0.24532 0.27318 0.28898 Eigenvalues --- 0.31360 0.32476 0.32511 0.32717 0.32891 Eigenvalues --- 0.33031 0.33038 0.33127 0.35350 0.35479 Eigenvalues --- 0.35965 0.55521 RFO step: Lambda=-2.00717599D-02 EMin= 3.58110457D-03 Quartic linear search produced a step of 0.51723. Iteration 1 RMS(Cart)= 0.05603312 RMS(Int)= 0.00916002 Iteration 2 RMS(Cart)= 0.01290697 RMS(Int)= 0.00238643 Iteration 3 RMS(Cart)= 0.00006387 RMS(Int)= 0.00238582 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00238582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99061 0.01628 0.03815 0.04553 0.08368 2.07428 R2 2.18993 -0.01899 -0.04025 -0.05176 -0.09201 2.09792 R3 2.94820 -0.01565 0.05755 -0.17193 -0.11298 2.83521 R4 3.06052 -0.03852 -0.13953 -0.12762 -0.26782 2.79270 R5 2.02719 0.00775 0.01809 0.02264 0.04073 2.06792 R6 2.12446 -0.00074 0.01492 -0.01287 0.00205 2.12651 R7 2.91125 -0.00337 -0.00289 -0.01076 -0.01340 2.89785 R8 2.10395 0.00025 0.00114 0.00027 0.00140 2.10535 R9 2.09363 -0.00101 0.00022 -0.00443 -0.00420 2.08943 R10 2.81993 0.00075 0.00293 0.00380 0.00820 2.82813 R11 2.04964 0.00000 0.00081 -0.00061 0.00020 2.04984 R12 2.53214 -0.00434 0.00161 -0.01406 -0.01301 2.51913 R13 2.05471 0.00111 0.00516 0.00102 0.00618 2.06088 R14 2.80185 0.00443 0.03842 -0.01093 0.02553 2.82738 R15 2.23082 -0.02628 -0.05313 -0.07516 -0.12829 2.10253 R16 2.04357 0.00587 0.00430 0.02280 0.02711 2.07068 A1 1.76696 0.00355 0.02184 0.02529 0.04609 1.81305 A2 1.97202 -0.00122 0.06601 -0.07469 -0.00966 1.96236 A3 1.89698 -0.00215 0.01853 -0.03643 -0.02576 1.87122 A4 1.74602 0.00227 0.00911 0.05382 0.06292 1.80894 A5 1.96520 0.00860 0.03445 0.04356 0.07805 2.04325 A6 2.05563 -0.00800 -0.03210 -0.06832 -0.09873 1.95690 A7 1.78429 0.00594 0.05663 0.03109 0.08211 1.86640 A8 1.90835 0.00488 0.01558 0.03990 0.04935 1.95770 A9 1.83282 0.00035 -0.00470 0.01364 0.01428 1.84710 A10 2.03089 -0.00140 -0.01729 -0.04100 -0.06337 1.96752 A11 1.81494 0.00002 -0.00145 0.05057 0.04385 1.85879 A12 1.89903 -0.00042 -0.00307 0.00037 -0.00321 1.89582 A13 1.92453 0.00290 0.00667 0.00433 0.01286 1.93739 A14 1.96619 -0.00585 -0.01393 -0.02371 -0.03982 1.92636 A15 1.84511 -0.00060 0.00043 0.00430 0.00428 1.84939 A16 1.87615 0.00228 0.00314 0.01904 0.02471 1.90086 A17 1.94754 0.00195 0.00739 -0.00202 0.00384 1.95138 A18 2.04019 0.00152 0.00091 0.00734 0.00780 2.04799 A19 2.09374 -0.00200 -0.00035 -0.00758 -0.00705 2.08669 A20 2.14923 0.00048 -0.00050 0.00021 -0.00075 2.14847 A21 2.13310 -0.00099 -0.01293 0.00513 -0.00669 2.12642 A22 2.15092 -0.00042 0.01068 -0.01571 -0.00768 2.14324 A23 1.99745 0.00138 0.00237 0.01203 0.01556 2.01301 A24 2.03722 -0.00036 -0.00435 0.00135 -0.00826 2.02896 A25 1.79696 0.00304 0.00020 0.04302 0.04250 1.83946 A26 1.96142 -0.00383 -0.04069 -0.01234 -0.05421 1.90721 A27 1.83766 0.00417 0.03851 0.01602 0.05319 1.89085 A28 1.98785 -0.00239 0.01093 -0.04583 -0.03720 1.95065 A29 1.81050 0.00114 0.00782 0.01438 0.02252 1.83302 A30 3.51298 0.00583 0.03094 0.07911 0.10901 3.62199 A31 4.14227 0.00940 0.13673 -0.02659 0.11022 4.25249 D1 -2.23877 -0.00772 -0.09232 -0.07291 -0.16410 -2.40287 D2 -0.24137 -0.00709 -0.07260 -0.06776 -0.14441 -0.38578 D3 1.67446 -0.00266 -0.04686 0.01703 -0.02862 1.64584 D4 -0.29218 -0.00534 -0.02868 -0.10347 -0.12880 -0.42097 D5 1.70523 -0.00472 -0.00896 -0.09832 -0.10911 1.59612 D6 -2.66213 -0.00028 0.01677 -0.01353 0.00668 -2.65545 D7 1.62567 0.00055 0.00692 -0.03738 -0.02506 1.60061 D8 -2.66011 0.00118 0.02664 -0.03223 -0.00538 -2.66549 D9 -0.74429 0.00561 0.05237 0.05256 0.11042 -0.63387 D10 2.16907 -0.00655 -0.02226 -0.07062 -0.08829 2.08078 D11 -2.11118 0.00038 0.02253 -0.02199 0.00275 -2.10843 D12 -0.17403 0.00176 0.01450 0.01239 0.02740 -0.14662 D13 0.15803 -0.00867 -0.05935 -0.07497 -0.13286 0.02517 D14 2.16096 -0.00174 -0.01456 -0.02634 -0.04183 2.11914 D15 -2.18507 -0.00036 -0.02260 0.00803 -0.01717 -2.20224 D16 -1.05737 -0.00568 -0.04502 -0.05196 -0.09550 -1.15287 D17 -3.07354 -0.00632 -0.04749 -0.05974 -0.10598 3.10367 D18 1.02124 -0.00675 -0.05209 -0.04267 -0.09126 0.92998 D19 2.84371 0.00261 0.00672 0.05070 0.05777 2.90148 D20 0.82753 0.00196 0.00425 0.04292 0.04729 0.87482 D21 -1.36087 0.00154 -0.00035 0.05999 0.06200 -1.29886 D22 0.83794 0.00288 0.02271 0.02121 0.04539 0.88333 D23 -1.17824 0.00223 0.02023 0.01343 0.03492 -1.14332 D24 2.91655 0.00180 0.01564 0.03050 0.04963 2.96617 D25 2.45400 0.00289 0.01035 0.02605 0.03699 2.49099 D26 -0.67878 0.00269 0.00517 0.02919 0.03664 -0.64214 D27 -1.73730 0.00035 0.00007 0.02482 0.02490 -1.71240 D28 1.41310 0.00015 -0.00511 0.02796 0.02455 1.43765 D29 0.27816 0.00202 0.00629 0.04011 0.04718 0.32534 D30 -2.85463 0.00182 0.00111 0.04325 0.04683 -2.80779 D31 3.09816 0.00159 0.00827 0.02101 0.02776 3.12591 D32 0.02283 0.00198 0.00591 -0.00763 -0.00254 0.02029 D33 -0.03406 0.00137 0.00273 0.02432 0.02734 -0.00671 D34 -3.10938 0.00176 0.00038 -0.00433 -0.00295 -3.11233 D35 0.23806 0.00443 0.02563 0.05219 0.07615 0.31421 D36 -1.74198 -0.00192 0.00256 -0.01224 -0.00987 -1.75185 D37 2.56942 -0.00462 -0.03234 -0.01680 -0.04939 2.52004 D38 -2.84195 0.00487 0.02406 0.02571 0.04838 -2.79357 D39 1.46119 -0.00148 0.00099 -0.03872 -0.03764 1.42355 D40 -0.51059 -0.00418 -0.03392 -0.04327 -0.07716 -0.58774 Item Value Threshold Converged? Maximum Force 0.038523 0.000450 NO RMS Force 0.006985 0.000300 NO Maximum Displacement 0.239599 0.001800 NO RMS Displacement 0.065101 0.001200 NO Predicted change in Energy=-2.140918D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577216 -0.756627 -0.296767 2 1 0 1.312391 -1.027545 0.471990 3 1 0 0.789798 -1.460638 -1.128426 4 6 0 -0.833963 -1.006859 0.147022 5 1 0 -1.441233 -1.456623 -0.644442 6 1 0 -0.787737 -1.772045 0.970828 7 6 0 -1.481110 0.245170 0.751314 8 1 0 -0.949604 0.499235 1.696925 9 1 0 -2.531602 0.050241 1.035900 10 6 0 -1.366401 1.399156 -0.194685 11 1 0 -2.205633 2.084274 -0.248862 12 6 0 -0.264099 1.538613 -0.931265 13 1 0 -0.147251 2.357021 -1.642533 14 6 0 0.874373 0.569281 -0.877843 15 1 0 1.672353 1.001658 -0.234274 16 1 0 1.341967 0.437223 -1.859985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097664 0.000000 3 H 1.110171 1.738391 0.000000 4 C 1.500330 2.170914 2.114068 0.000000 5 H 2.164488 3.002161 2.282927 1.094295 0.000000 6 H 2.121549 2.283344 2.644326 1.125302 1.770776 7 C 2.517693 3.082446 3.405910 1.533475 2.201324 8 H 2.807700 2.991345 3.853470 2.164230 3.090159 9 H 3.477325 4.031861 4.242495 2.188503 2.506610 10 C 2.904388 3.675495 3.701282 2.487803 2.891947 11 H 3.977092 4.751793 4.723626 3.404894 3.644001 12 C 2.525574 3.322592 3.185134 2.822565 3.230998 13 H 3.468536 4.249359 3.964453 3.871662 4.149031 14 C 1.477831 2.136297 2.047075 2.540271 3.085578 15 H 2.072389 2.178542 2.764292 3.234369 3.988208 16 H 2.110396 2.754002 2.107592 3.293648 3.579162 6 7 8 9 10 6 H 0.000000 7 C 2.144321 0.000000 8 H 2.390007 1.114105 0.000000 9 H 2.523099 1.105676 1.772362 0.000000 10 C 3.427797 1.496581 2.135830 2.166011 0.000000 11 H 4.285939 2.215307 2.806429 2.427789 1.084726 12 C 3.853909 2.446462 2.908197 3.350605 1.333067 13 H 4.928394 3.459710 3.904756 4.263844 2.121343 14 C 3.414968 2.882273 3.156142 3.941127 2.485250 15 H 3.898428 3.389393 3.294938 4.493525 3.064898 16 H 4.174926 3.850393 4.231637 4.851849 3.321716 11 12 13 14 15 11 H 0.000000 12 C 2.129078 0.000000 13 H 2.500729 1.090572 0.000000 14 C 3.489593 1.496188 2.196470 0.000000 15 H 4.026294 2.126962 2.670424 1.112611 0.000000 16 H 4.230125 2.157552 2.439402 1.095758 1.752335 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133613 0.846647 -0.052233 2 1 0 1.539211 1.345944 -0.941648 3 1 0 1.824762 1.149949 0.761892 4 6 0 -0.231675 1.349443 0.314065 5 1 0 -0.342146 1.492903 1.393276 6 1 0 -0.338342 2.371735 -0.144022 7 6 0 -1.346948 0.484759 -0.285963 8 1 0 -1.318420 0.586643 -1.395033 9 1 0 -2.342801 0.848971 0.027323 10 6 0 -1.142276 -0.953284 0.074445 11 1 0 -2.026501 -1.543873 0.288881 12 6 0 0.094374 -1.448087 0.128611 13 1 0 0.287121 -2.486315 0.401154 14 6 0 1.311535 -0.618213 -0.132935 15 1 0 1.654148 -0.817271 -1.172597 16 1 0 2.151231 -0.916276 0.504837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7693325 4.6235794 2.5875581 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1306012965 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.753641 -0.001159 -0.004836 0.657267 Ang= -82.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.557738958477E-02 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006476560 -0.039414744 -0.011573594 2 1 0.000876602 0.000236287 0.007545933 3 1 0.001715094 -0.011911387 -0.000847493 4 6 -0.011998200 -0.010810865 0.028958449 5 1 -0.003709255 0.002486467 -0.004144563 6 1 -0.003863425 -0.000195591 -0.005177055 7 6 -0.004159690 0.001885431 0.001928762 8 1 -0.001441127 0.000713947 -0.000344086 9 1 0.000268961 -0.000210810 -0.001146353 10 6 -0.002999216 -0.000317162 0.002348771 11 1 0.000176003 0.000268773 0.000956046 12 6 0.001014321 0.004406097 -0.010474800 13 1 0.000870239 -0.000290586 0.001261988 14 6 0.012389348 0.040301627 0.000769388 15 1 0.003437993 0.009028632 -0.001193621 16 1 0.000945790 0.003823883 -0.008867772 ------------------------------------------------------------------- Cartesian Forces: Max 0.040301627 RMS 0.010463425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055051699 RMS 0.007376689 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.23D-02 DEPred=-2.14D-02 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 6.20D-01 DXNew= 1.4270D+00 1.8600D+00 Trust test= 5.76D-01 RLast= 6.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.00620 0.01175 0.01386 0.01740 Eigenvalues --- 0.01886 0.02802 0.03343 0.04356 0.04665 Eigenvalues --- 0.04910 0.05883 0.06253 0.06479 0.08079 Eigenvalues --- 0.08593 0.08933 0.09181 0.11078 0.11537 Eigenvalues --- 0.11950 0.15984 0.16001 0.19009 0.19488 Eigenvalues --- 0.21495 0.23994 0.25918 0.27331 0.30552 Eigenvalues --- 0.31546 0.32495 0.32509 0.32716 0.32900 Eigenvalues --- 0.33031 0.33041 0.34773 0.35479 0.35569 Eigenvalues --- 0.38412 0.55914 RFO step: Lambda=-1.57247792D-02 EMin= 3.22333609D-03 Quartic linear search produced a step of -0.24325. Iteration 1 RMS(Cart)= 0.04841440 RMS(Int)= 0.00207711 Iteration 2 RMS(Cart)= 0.00220690 RMS(Int)= 0.00072139 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00072138 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07428 0.00581 -0.02035 0.03226 0.01191 2.08619 R2 2.09792 0.00852 0.02238 -0.00502 0.01736 2.11528 R3 2.83521 0.02593 0.02748 0.05728 0.08451 2.91972 R4 2.79270 0.05505 0.06515 0.08510 0.15034 2.94304 R5 2.06792 0.00403 -0.00991 0.01782 0.00792 2.07583 R6 2.12651 -0.00382 -0.00050 -0.01046 -0.01096 2.11555 R7 2.89785 0.00556 0.00326 0.00643 0.00945 2.90730 R8 2.10535 -0.00082 -0.00034 -0.00120 -0.00154 2.10381 R9 2.08943 -0.00051 0.00102 -0.00290 -0.00188 2.08754 R10 2.82813 0.00509 -0.00199 0.01428 0.01216 2.84029 R11 2.04984 -0.00001 -0.00005 -0.00026 -0.00030 2.04953 R12 2.51913 0.00861 0.00316 0.00594 0.00932 2.52845 R13 2.06088 -0.00095 -0.00150 -0.00058 -0.00208 2.05880 R14 2.82738 0.00314 -0.00621 0.00415 -0.00171 2.82568 R15 2.10253 0.00528 0.03121 -0.02178 0.00943 2.11196 R16 2.07068 0.00789 -0.00659 0.02475 0.01816 2.08884 A1 1.81305 -0.00140 -0.01121 0.03407 0.02364 1.83669 A2 1.96236 -0.00157 0.00235 -0.01919 -0.01804 1.94432 A3 1.87122 0.00215 0.00626 0.00459 0.00947 1.88069 A4 1.80894 0.00656 -0.01530 0.12018 0.10442 1.91336 A5 2.04325 -0.00720 -0.01899 0.01557 -0.00613 2.03712 A6 1.95690 -0.00068 0.02402 -0.07726 -0.05458 1.90232 A7 1.86640 0.00268 -0.01997 0.07829 0.05829 1.92469 A8 1.95770 0.00086 -0.01200 0.02738 0.01494 1.97264 A9 1.84710 -0.00043 -0.00347 0.00419 0.00148 1.84858 A10 1.96752 -0.00308 0.01541 -0.06144 -0.04648 1.92104 A11 1.85879 0.00102 -0.01067 0.04354 0.03174 1.89054 A12 1.89582 0.00115 0.00078 0.00849 0.00958 1.90540 A13 1.93739 -0.00247 -0.00313 -0.00862 -0.01222 1.92517 A14 1.92636 0.00350 0.00969 0.00134 0.01115 1.93752 A15 1.84939 0.00043 -0.00104 0.00044 -0.00050 1.84889 A16 1.90086 -0.00154 -0.00601 0.00869 0.00187 1.90273 A17 1.95138 -0.00115 -0.00093 -0.00944 -0.00973 1.94164 A18 2.04799 -0.00434 -0.00190 -0.01350 -0.01506 2.03293 A19 2.08669 0.00779 0.00171 0.02747 0.02845 2.11514 A20 2.14847 -0.00344 0.00018 -0.01388 -0.01336 2.13511 A21 2.12642 -0.00034 0.00163 -0.00319 -0.00157 2.12485 A22 2.14324 0.00174 0.00187 0.00658 0.00812 2.15136 A23 2.01301 -0.00137 -0.00378 -0.00225 -0.00604 2.00697 A24 2.02896 -0.00486 0.00201 -0.02774 -0.02586 2.00310 A25 1.83946 0.00779 -0.01034 0.09804 0.08821 1.92767 A26 1.90721 0.00560 0.01319 -0.01248 -0.00125 1.90596 A27 1.89085 -0.00266 -0.01294 0.00403 -0.00918 1.88168 A28 1.95065 -0.00393 0.00905 -0.05627 -0.04725 1.90340 A29 1.83302 -0.00107 -0.00548 0.00818 0.00131 1.83433 A30 3.62199 0.00516 -0.02652 0.15425 0.12806 3.75005 A31 4.25249 -0.00522 -0.02681 0.08256 0.05759 4.31008 D1 -2.40287 -0.00317 0.03992 -0.18149 -0.14080 -2.54367 D2 -0.38578 -0.00244 0.03513 -0.17087 -0.13555 -0.52133 D3 1.64584 0.00088 0.00696 -0.05596 -0.04824 1.59759 D4 -0.42097 -0.00440 0.03133 -0.14787 -0.11641 -0.53738 D5 1.59612 -0.00368 0.02654 -0.13726 -0.11116 1.48496 D6 -2.65545 -0.00035 -0.00163 -0.02234 -0.02386 -2.67931 D7 1.60061 0.00122 0.00610 0.01718 0.02242 1.62303 D8 -2.66549 0.00194 0.00131 0.02779 0.02768 -2.63782 D9 -0.63387 0.00527 -0.02686 0.14271 0.11498 -0.51889 D10 2.08078 -0.00022 0.02148 -0.04767 -0.02594 2.05484 D11 -2.10843 -0.00085 -0.00067 0.01212 0.01134 -2.09709 D12 -0.14662 0.00423 -0.00667 0.06420 0.05847 -0.08816 D13 0.02517 -0.00362 0.03232 -0.14664 -0.11392 -0.08875 D14 2.11914 -0.00425 0.01017 -0.08686 -0.07663 2.04250 D15 -2.20224 0.00083 0.00418 -0.03478 -0.02951 -2.23175 D16 -1.15287 -0.00290 0.02323 -0.09652 -0.07403 -1.22690 D17 3.10367 -0.00270 0.02578 -0.09723 -0.07214 3.03153 D18 0.92998 -0.00198 0.02220 -0.07989 -0.05888 0.87110 D19 2.90148 -0.00011 -0.01405 0.03781 0.02334 2.92482 D20 0.87482 0.00008 -0.01150 0.03710 0.02523 0.90006 D21 -1.29886 0.00080 -0.01508 0.05444 0.03850 -1.26037 D22 0.88333 0.00141 -0.01104 0.03887 0.02787 0.91120 D23 -1.14332 0.00161 -0.00849 0.03816 0.02976 -1.11356 D24 2.96617 0.00233 -0.01207 0.05551 0.04302 3.00920 D25 2.49099 -0.00193 -0.00900 0.01556 0.00626 2.49726 D26 -0.64214 -0.00187 -0.00891 0.00378 -0.00619 -0.64833 D27 -1.71240 0.00063 -0.00606 0.03211 0.02606 -1.68634 D28 1.43765 0.00069 -0.00597 0.02033 0.01361 1.45126 D29 0.32534 -0.00047 -0.01148 0.03252 0.02093 0.34627 D30 -2.80779 -0.00041 -0.01139 0.02074 0.00848 -2.79931 D31 3.12591 -0.00112 -0.00675 0.02702 0.02118 -3.13609 D32 0.02029 -0.00226 0.00062 -0.01340 -0.01251 0.00779 D33 -0.00671 -0.00106 -0.00665 0.01451 0.00798 0.00127 D34 -3.11233 -0.00220 0.00072 -0.02590 -0.02570 -3.13804 D35 0.31421 0.00121 -0.01852 0.07992 0.06193 0.37614 D36 -1.75185 -0.00372 0.00240 -0.03142 -0.02801 -1.77986 D37 2.52004 0.00135 0.01201 -0.01253 0.00047 2.52051 D38 -2.79357 0.00013 -0.01177 0.04196 0.03026 -2.76332 D39 1.42355 -0.00481 0.00916 -0.06937 -0.05968 1.36388 D40 -0.58774 0.00027 0.01877 -0.05048 -0.03120 -0.61894 Item Value Threshold Converged? Maximum Force 0.055052 0.000450 NO RMS Force 0.007377 0.000300 NO Maximum Displacement 0.218579 0.001800 NO RMS Displacement 0.047772 0.001200 NO Predicted change in Energy=-1.096033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586499 -0.811162 -0.331009 2 1 0 1.337763 -1.005169 0.454295 3 1 0 0.785097 -1.576305 -1.123519 4 6 0 -0.848951 -1.037862 0.193652 5 1 0 -1.467933 -1.439078 -0.620323 6 1 0 -0.850277 -1.820084 0.994531 7 6 0 -1.489856 0.239209 0.763952 8 1 0 -0.985316 0.505985 1.719817 9 1 0 -2.548350 0.055063 1.020858 10 6 0 -1.354392 1.386031 -0.198079 11 1 0 -2.192615 2.072001 -0.253857 12 6 0 -0.250405 1.543510 -0.937434 13 1 0 -0.140528 2.374162 -1.633774 14 6 0 0.915129 0.608544 -0.880456 15 1 0 1.711131 1.091755 -0.262460 16 1 0 1.352469 0.514935 -1.891299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103965 0.000000 3 H 1.119356 1.766672 0.000000 4 C 1.545050 2.202435 2.166789 0.000000 5 H 2.167642 3.035623 2.312614 1.098484 0.000000 6 H 2.199842 2.396552 2.687009 1.119500 1.770429 7 C 2.571666 3.104802 3.469013 1.538477 2.175625 8 H 2.900236 3.046610 3.943965 2.175141 3.080981 9 H 3.522097 4.067796 4.286209 2.183280 2.468447 10 C 2.934687 3.659389 3.769521 2.506827 2.858745 11 H 4.005253 4.736457 4.788864 3.417154 3.603766 12 C 2.571505 3.309826 3.292436 2.881162 3.237092 13 H 3.517393 4.238543 4.089417 3.934877 4.162918 14 C 1.557388 2.136410 2.202170 2.641276 3.152682 15 H 2.211468 2.247272 2.952542 3.361150 4.079170 16 H 2.186264 2.795129 2.298844 3.406531 3.658991 6 7 8 9 10 6 H 0.000000 7 C 2.168620 0.000000 8 H 2.440261 1.113287 0.000000 9 H 2.529886 1.104681 1.770579 0.000000 10 C 3.457691 1.503016 2.142201 2.163982 0.000000 11 H 4.302170 2.211093 2.793809 2.412360 1.084566 12 C 3.925061 2.476319 2.945766 3.366145 1.337996 13 H 5.000343 3.482499 3.930690 4.268828 2.123932 14 C 3.539840 2.936739 3.222364 3.989614 2.494163 15 H 4.076720 3.467950 3.397554 4.567802 3.080288 16 H 4.316529 3.899384 4.301800 4.889635 3.309517 11 12 13 14 15 11 H 0.000000 12 C 2.125738 0.000000 13 H 2.491291 1.089470 0.000000 14 C 3.491762 1.495284 2.190731 0.000000 15 H 4.024946 2.123039 2.636989 1.117601 0.000000 16 H 4.203961 2.130030 2.398350 1.105366 1.764789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675978 1.289390 -0.018949 2 1 0 0.850745 1.841569 -0.958785 3 1 0 1.124541 1.926793 0.784460 4 6 0 -0.833354 1.147916 0.279512 5 1 0 -0.988192 1.187869 1.366295 6 1 0 -1.395673 2.018905 -0.142929 7 6 0 -1.441471 -0.144017 -0.293212 8 1 0 -1.480373 -0.068965 -1.403285 9 1 0 -2.488773 -0.255289 0.040102 10 6 0 -0.618246 -1.342322 0.088132 11 1 0 -1.163809 -2.253087 0.309831 12 6 0 0.717021 -1.276695 0.142802 13 1 0 1.322808 -2.140906 0.413185 14 6 0 1.489819 -0.031528 -0.154211 15 1 0 1.909687 -0.127563 -1.185482 16 1 0 2.370555 0.014208 0.512158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6094129 4.5125938 2.5059137 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8778753683 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975608 0.004662 0.001676 -0.219466 Ang= 25.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.118603620129E-02 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003142588 0.003198302 -0.003058767 2 1 -0.002872344 -0.003188893 0.003415834 3 1 -0.000980914 0.005860796 0.003469934 4 6 0.007587595 0.001710032 0.005611998 5 1 -0.002618920 0.000175759 -0.002680666 6 1 0.002041536 0.003576701 -0.005619666 7 6 0.003014760 0.001062772 -0.001607719 8 1 -0.000742305 0.000444584 -0.001187573 9 1 -0.000287420 -0.000245196 -0.000638827 10 6 0.002251070 -0.002324393 0.001384670 11 1 -0.000512527 0.000207480 0.000502722 12 6 -0.003864810 0.000521116 -0.000049846 13 1 -0.000125498 -0.000111324 0.000432222 14 6 -0.003958659 -0.005715476 0.001598818 15 1 -0.002900606 -0.003846243 -0.000394671 16 1 0.000826456 -0.001326019 -0.001178461 ------------------------------------------------------------------- Cartesian Forces: Max 0.007587595 RMS 0.002826506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009474626 RMS 0.002294533 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.76D-03 DEPred=-1.10D-02 R= 6.17D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.4000D+00 1.4189D+00 Trust test= 6.17D-01 RLast= 4.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00625 0.01215 0.01375 0.01810 Eigenvalues --- 0.01928 0.02944 0.03671 0.04343 0.04508 Eigenvalues --- 0.04939 0.05814 0.06238 0.06465 0.08410 Eigenvalues --- 0.08598 0.09092 0.09278 0.10803 0.11580 Eigenvalues --- 0.12014 0.15996 0.16000 0.19362 0.19762 Eigenvalues --- 0.21402 0.24221 0.26264 0.27264 0.29982 Eigenvalues --- 0.32098 0.32438 0.32511 0.32669 0.32847 Eigenvalues --- 0.33021 0.33034 0.34196 0.35474 0.35512 Eigenvalues --- 0.41249 0.56500 RFO step: Lambda=-1.76509818D-03 EMin= 3.05503876D-03 Quartic linear search produced a step of -0.20154. Iteration 1 RMS(Cart)= 0.03550867 RMS(Int)= 0.00098300 Iteration 2 RMS(Cart)= 0.00106289 RMS(Int)= 0.00029448 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00029447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08619 0.00104 -0.00240 0.01085 0.00845 2.09464 R2 2.11528 -0.00664 -0.00350 -0.01473 -0.01823 2.09704 R3 2.91972 -0.00830 -0.01703 0.00589 -0.01120 2.90852 R4 2.94304 -0.00947 -0.03030 0.01607 -0.01431 2.92873 R5 2.07583 0.00340 -0.00160 0.01322 0.01162 2.08746 R6 2.11555 -0.00652 0.00221 -0.01715 -0.01494 2.10060 R7 2.90730 -0.00243 -0.00191 -0.00283 -0.00474 2.90256 R8 2.10381 -0.00125 0.00031 -0.00364 -0.00333 2.10048 R9 2.08754 0.00017 0.00038 0.00013 0.00051 2.08805 R10 2.84029 -0.00445 -0.00245 -0.00785 -0.01021 2.83007 R11 2.04953 0.00050 0.00006 0.00124 0.00130 2.05083 R12 2.52845 -0.00345 -0.00188 -0.00031 -0.00211 2.52633 R13 2.05880 -0.00037 0.00042 -0.00108 -0.00066 2.05814 R14 2.82568 0.00147 0.00034 0.01231 0.01265 2.83832 R15 2.11196 -0.00395 -0.00190 -0.01212 -0.01402 2.09794 R16 2.08884 0.00152 -0.00366 0.01001 0.00635 2.09519 A1 1.83669 0.00109 -0.00477 0.00113 -0.00399 1.83270 A2 1.94432 -0.00503 0.00364 -0.04942 -0.04547 1.89885 A3 1.88069 0.00216 -0.00191 0.00452 0.00227 1.88297 A4 1.91336 -0.00201 -0.02104 -0.01015 -0.03124 1.88212 A5 2.03712 -0.00137 0.00124 -0.02664 -0.02580 2.01131 A6 1.90232 0.00088 0.01100 -0.00022 0.01139 1.91370 A7 1.92469 -0.00299 -0.01175 -0.00012 -0.01149 1.91320 A8 1.97264 0.00182 -0.00301 0.00419 0.00057 1.97321 A9 1.84858 0.00061 -0.00030 0.00113 0.00042 1.84901 A10 1.92104 -0.00177 0.00937 -0.02636 -0.01652 1.90452 A11 1.89054 0.00135 -0.00640 0.02107 0.01550 1.90604 A12 1.90540 0.00016 -0.00193 0.01207 0.01002 1.91541 A13 1.92517 0.00030 0.00246 -0.00557 -0.00281 1.92236 A14 1.93752 -0.00022 -0.00225 -0.00510 -0.00778 1.92973 A15 1.84889 0.00015 0.00010 0.00390 0.00394 1.85283 A16 1.90273 0.00023 -0.00038 0.00295 0.00293 1.90566 A17 1.94164 -0.00059 0.00196 -0.00726 -0.00541 1.93623 A18 2.03293 0.00010 0.00304 -0.00346 -0.00046 2.03246 A19 2.11514 -0.00120 -0.00573 0.00050 -0.00523 2.10992 A20 2.13511 0.00110 0.00269 0.00300 0.00564 2.14075 A21 2.12485 0.00064 0.00032 0.00077 0.00107 2.12592 A22 2.15136 -0.00165 -0.00164 -0.00371 -0.00542 2.14594 A23 2.00697 0.00102 0.00122 0.00300 0.00420 2.01117 A24 2.00310 0.00219 0.00521 0.00777 0.01267 2.01577 A25 1.92767 -0.00265 -0.01778 -0.01260 -0.03045 1.89722 A26 1.90596 -0.00154 0.00025 -0.00272 -0.00188 1.90407 A27 1.88168 0.00051 0.00185 0.00368 0.00592 1.88759 A28 1.90340 0.00057 0.00952 -0.00140 0.00820 1.91160 A29 1.83433 0.00088 -0.00026 0.00523 0.00499 1.83933 A30 3.75005 -0.00092 -0.02581 -0.00902 -0.03523 3.71482 A31 4.31008 -0.00579 -0.01161 -0.09187 -0.10416 4.20592 D1 -2.54367 0.00050 0.02838 -0.03917 -0.01127 -2.55494 D2 -0.52133 0.00005 0.02732 -0.03800 -0.01073 -0.53206 D3 1.59759 0.00089 0.00972 -0.00804 0.00129 1.59888 D4 -0.53738 0.00038 0.02346 -0.06165 -0.03826 -0.57564 D5 1.48496 -0.00007 0.02240 -0.06048 -0.03772 1.44724 D6 -2.67931 0.00077 0.00481 -0.03053 -0.02570 -2.70500 D7 1.62303 -0.00152 -0.00452 -0.09070 -0.09503 1.52800 D8 -2.63782 -0.00197 -0.00558 -0.08953 -0.09449 -2.73231 D9 -0.51889 -0.00113 -0.02317 -0.05957 -0.08247 -0.60136 D10 2.05484 0.00066 0.00523 0.01645 0.02168 2.07652 D11 -2.09709 0.00085 -0.00229 0.01716 0.01489 -2.08220 D12 -0.08816 -0.00045 -0.01178 0.01486 0.00317 -0.08499 D13 -0.08875 0.00044 0.02296 0.03872 0.06117 -0.02758 D14 2.04250 0.00063 0.01544 0.03944 0.05438 2.09688 D15 -2.23175 -0.00067 0.00595 0.03713 0.04265 -2.18909 D16 -1.22690 0.00145 0.01492 0.03211 0.04731 -1.17959 D17 3.03153 0.00101 0.01454 0.02354 0.03829 3.06982 D18 0.87110 0.00170 0.01187 0.04038 0.05252 0.92362 D19 2.92482 0.00034 -0.00470 0.04875 0.04428 2.96910 D20 0.90006 -0.00010 -0.00509 0.04018 0.03526 0.93531 D21 -1.26037 0.00059 -0.00776 0.05702 0.04948 -1.21088 D22 0.91120 -0.00018 -0.00562 0.04980 0.04417 0.95536 D23 -1.11356 -0.00062 -0.00600 0.04123 0.03514 -1.07842 D24 3.00920 0.00007 -0.00867 0.05806 0.04937 3.05857 D25 2.49726 0.00051 -0.00126 0.00152 0.00054 2.49780 D26 -0.64833 0.00069 0.00125 0.01411 0.01591 -0.63242 D27 -1.68634 0.00072 -0.00525 0.01521 0.00997 -1.67637 D28 1.45126 0.00091 -0.00274 0.02779 0.02534 1.47660 D29 0.34627 0.00069 -0.00422 0.01755 0.01341 0.35969 D30 -2.79931 0.00088 -0.00171 0.03013 0.02878 -2.77053 D31 -3.13609 0.00057 -0.00427 -0.00438 -0.00898 3.13812 D32 0.00779 0.00039 0.00252 -0.03287 -0.03035 -0.02256 D33 0.00127 0.00076 -0.00161 0.00894 0.00735 0.00862 D34 -3.13804 0.00059 0.00518 -0.01955 -0.01402 3.13112 D35 0.37614 0.00000 -0.01248 0.00747 -0.00539 0.37075 D36 -1.77986 0.00156 0.00564 0.01567 0.02099 -1.75887 D37 2.52051 -0.00002 -0.00009 0.00834 0.00780 2.52831 D38 -2.76332 -0.00016 -0.00610 -0.01926 -0.02547 -2.78878 D39 1.36388 0.00139 0.01203 -0.01106 0.00091 1.36479 D40 -0.61894 -0.00019 0.00629 -0.01839 -0.01227 -0.63122 Item Value Threshold Converged? Maximum Force 0.009475 0.000450 NO RMS Force 0.002295 0.000300 NO Maximum Displacement 0.143018 0.001800 NO RMS Displacement 0.035567 0.001200 NO Predicted change in Energy=-1.332387D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609521 -0.801106 -0.300817 2 1 0 1.301522 -1.045118 0.529977 3 1 0 0.827359 -1.553729 -1.086665 4 6 0 -0.836694 -1.021941 0.177299 5 1 0 -1.456143 -1.377870 -0.665209 6 1 0 -0.858921 -1.833381 0.936712 7 6 0 -1.473845 0.243315 0.770908 8 1 0 -0.965424 0.508465 1.723112 9 1 0 -2.530812 0.051569 1.029688 10 6 0 -1.356506 1.389757 -0.185512 11 1 0 -2.197774 2.074201 -0.225248 12 6 0 -0.270217 1.536712 -0.950773 13 1 0 -0.170581 2.362812 -1.653494 14 6 0 0.903292 0.601112 -0.891929 15 1 0 1.699661 1.082839 -0.286756 16 1 0 1.335028 0.483898 -1.906395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108434 0.000000 3 H 1.109708 1.759842 0.000000 4 C 1.539124 2.167231 2.156264 0.000000 5 H 2.175409 3.023890 2.328719 1.104636 0.000000 6 H 2.180227 2.335445 2.648735 1.111592 1.769269 7 C 2.565116 3.069327 3.460560 1.535970 2.165868 8 H 2.879534 2.996037 3.919382 2.179049 3.082716 9 H 3.515535 4.017365 4.281733 2.179226 2.463916 10 C 2.945919 3.675004 3.774315 2.493617 2.810657 11 H 4.019204 4.748220 4.801598 3.405977 3.558141 12 C 2.581041 3.365833 3.282372 2.853094 3.159549 13 H 3.528267 4.306811 4.081234 3.905388 4.077018 14 C 1.549816 2.211443 2.164955 2.608659 3.087832 15 H 2.176661 2.313821 2.890027 3.328445 4.019629 16 H 2.180705 2.876616 2.254243 3.365369 3.577340 6 7 8 9 10 6 H 0.000000 7 C 2.172162 0.000000 8 H 2.472652 1.111526 0.000000 9 H 2.521289 1.104949 1.772013 0.000000 10 C 3.448999 1.497611 2.138333 2.155563 0.000000 11 H 4.290906 2.206478 2.786813 2.403501 1.085253 12 C 3.907262 2.466937 2.947925 3.352337 1.336878 13 H 4.979057 3.473972 3.933426 4.255819 2.123257 14 C 3.517965 2.922982 3.215451 3.973371 2.495530 15 H 4.067868 3.448853 3.387056 4.549004 3.073207 16 H 4.273927 3.887878 4.297209 4.873624 3.320598 11 12 13 14 15 11 H 0.000000 12 C 2.128557 0.000000 13 H 2.496536 1.089121 0.000000 14 C 3.497294 1.501976 2.199266 0.000000 15 H 4.022012 2.127754 2.646528 1.110180 0.000000 16 H 4.223270 2.144398 2.420979 1.108727 1.764914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976190 1.087756 -0.046473 2 1 0 1.206004 1.647302 -0.975301 3 1 0 1.584581 1.577399 0.741917 4 6 0 -0.507936 1.296448 0.303839 5 1 0 -0.632465 1.307675 1.401376 6 1 0 -0.838105 2.296764 -0.051114 7 6 0 -1.424673 0.219632 -0.295548 8 1 0 -1.444189 0.316853 -1.402642 9 1 0 -2.464639 0.372692 0.044974 10 6 0 -0.937784 -1.148672 0.069859 11 1 0 -1.699464 -1.894175 0.274414 12 6 0 0.370262 -1.413631 0.147667 13 1 0 0.740771 -2.402256 0.415115 14 6 0 1.429988 -0.390745 -0.146643 15 1 0 1.814766 -0.576377 -1.171331 16 1 0 2.296451 -0.550604 0.526384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6294256 4.5398438 2.5245412 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.1124072706 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992194 -0.003897 -0.002136 0.124622 Ang= -14.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.221706219941E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002548562 -0.000420684 -0.003306105 2 1 -0.000181110 0.004794762 -0.001546820 3 1 0.000510267 -0.000149002 0.000787662 4 6 0.001146021 -0.000720614 0.002836235 5 1 -0.000421032 0.000292405 -0.001346377 6 1 0.000501408 0.001454893 -0.002198238 7 6 0.001057054 -0.000288035 0.001121371 8 1 -0.000365547 0.000059793 -0.000386732 9 1 -0.000501936 -0.000455505 0.000218706 10 6 0.001125915 -0.000124056 -0.001010658 11 1 -0.000001723 0.000441467 0.000239906 12 6 0.001296424 -0.000980370 0.000213058 13 1 0.000389844 -0.000735547 0.000206973 14 6 -0.001240976 -0.003419025 0.003597720 15 1 -0.000037492 0.000459727 0.000345904 16 1 -0.000728555 -0.000210207 0.000227394 ------------------------------------------------------------------- Cartesian Forces: Max 0.004794762 RMS 0.001439312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005771613 RMS 0.001036416 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -1.03D-03 DEPred=-1.33D-03 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 2.4000D+00 8.4786D-01 Trust test= 7.74D-01 RLast= 2.83D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00638 0.01196 0.01405 0.01866 Eigenvalues --- 0.02393 0.02955 0.03849 0.04370 0.04672 Eigenvalues --- 0.05026 0.05809 0.06412 0.06501 0.08442 Eigenvalues --- 0.08674 0.09147 0.10028 0.10897 0.11407 Eigenvalues --- 0.12323 0.15985 0.16068 0.19342 0.19667 Eigenvalues --- 0.21381 0.25064 0.26072 0.27529 0.30466 Eigenvalues --- 0.31473 0.32202 0.32509 0.32528 0.32992 Eigenvalues --- 0.33012 0.33170 0.34169 0.35474 0.35512 Eigenvalues --- 0.40226 0.56093 RFO step: Lambda=-9.25664336D-04 EMin= 2.83240588D-03 Quartic linear search produced a step of -0.17524. Iteration 1 RMS(Cart)= 0.03290630 RMS(Int)= 0.00110017 Iteration 2 RMS(Cart)= 0.00107195 RMS(Int)= 0.00010798 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00010798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09464 -0.00233 -0.00148 -0.00051 -0.00199 2.09264 R2 2.09704 -0.00036 0.00320 -0.00836 -0.00517 2.09188 R3 2.90852 -0.00185 0.00196 -0.01335 -0.01137 2.89715 R4 2.92873 -0.00577 0.00251 -0.01333 -0.01078 2.91795 R5 2.08746 0.00117 -0.00204 0.00951 0.00747 2.09493 R6 2.10060 -0.00257 0.00262 -0.01611 -0.01349 2.08712 R7 2.90256 -0.00040 0.00083 -0.00310 -0.00227 2.90029 R8 2.10048 -0.00048 0.00058 -0.00311 -0.00252 2.09796 R9 2.08805 0.00061 -0.00009 0.00140 0.00131 2.08936 R10 2.83007 0.00030 0.00179 -0.00244 -0.00071 2.82937 R11 2.05083 0.00027 -0.00023 0.00118 0.00095 2.05178 R12 2.52633 -0.00086 0.00037 -0.00168 -0.00135 2.52499 R13 2.05814 -0.00066 0.00012 -0.00220 -0.00209 2.05605 R14 2.83832 -0.00280 -0.00222 -0.00280 -0.00500 2.83333 R15 2.09794 0.00036 0.00246 -0.00490 -0.00244 2.09550 R16 2.09519 -0.00047 -0.00111 0.00417 0.00305 2.09824 A1 1.83270 0.00062 0.00070 0.02135 0.02201 1.85471 A2 1.89885 0.00151 0.00797 -0.01120 -0.00382 1.89503 A3 1.88297 -0.00023 -0.00040 0.02227 0.02182 1.90479 A4 1.88212 0.00027 0.00547 0.01265 0.01811 1.90023 A5 2.01131 0.00102 0.00452 -0.00817 -0.00402 2.00730 A6 1.91370 -0.00035 -0.00200 0.00675 0.00470 1.91840 A7 1.91320 0.00009 0.00201 -0.01082 -0.00876 1.90443 A8 1.97321 -0.00054 -0.00010 -0.00599 -0.00607 1.96714 A9 1.84901 0.00008 -0.00007 0.00510 0.00502 1.85403 A10 1.90452 0.00065 0.00289 -0.00853 -0.00562 1.89890 A11 1.90604 0.00011 -0.00272 0.01427 0.01149 1.91753 A12 1.91541 0.00030 -0.00176 0.00740 0.00567 1.92108 A13 1.92236 -0.00006 0.00049 -0.00276 -0.00227 1.92009 A14 1.92973 -0.00060 0.00136 -0.00690 -0.00556 1.92417 A15 1.85283 -0.00011 -0.00069 0.00205 0.00135 1.85418 A16 1.90566 -0.00022 -0.00051 0.00173 0.00120 1.90686 A17 1.93623 0.00071 0.00095 -0.00093 0.00004 1.93627 A18 2.03246 0.00038 0.00008 -0.00124 -0.00111 2.03136 A19 2.10992 -0.00061 0.00092 -0.00018 0.00063 2.11055 A20 2.14075 0.00023 -0.00099 0.00135 0.00041 2.14116 A21 2.12592 0.00058 -0.00019 0.00385 0.00367 2.12960 A22 2.14594 -0.00004 0.00095 -0.00325 -0.00234 2.14360 A23 2.01117 -0.00054 -0.00074 -0.00084 -0.00157 2.00960 A24 2.01577 0.00078 -0.00222 0.00437 0.00219 2.01795 A25 1.89722 0.00020 0.00534 -0.01278 -0.00746 1.88976 A26 1.90407 -0.00053 0.00033 0.00589 0.00622 1.91029 A27 1.88759 -0.00045 -0.00104 -0.00448 -0.00554 1.88205 A28 1.91160 -0.00042 -0.00144 0.00093 -0.00055 1.91106 A29 1.83933 0.00040 -0.00088 0.00606 0.00523 1.84456 A30 3.71482 0.00089 0.00617 0.03401 0.04012 3.75494 A31 4.20592 0.00320 0.01825 0.01943 0.03826 4.24419 D1 -2.55494 -0.00173 0.00198 -0.12780 -0.12577 -2.68071 D2 -0.53206 -0.00178 0.00188 -0.12399 -0.12206 -0.65412 D3 1.59888 -0.00194 -0.00023 -0.11761 -0.11778 1.48110 D4 -0.57564 -0.00037 0.00670 -0.09707 -0.09042 -0.66606 D5 1.44724 -0.00042 0.00661 -0.09326 -0.08672 1.36052 D6 -2.70500 -0.00058 0.00450 -0.08688 -0.08243 -2.78744 D7 1.52800 0.00048 0.01665 -0.06973 -0.05314 1.47486 D8 -2.73231 0.00043 0.01656 -0.06592 -0.04944 -2.78174 D9 -0.60136 0.00027 0.01445 -0.05954 -0.04515 -0.64652 D10 2.07652 0.00008 -0.00380 0.08112 0.07716 2.15368 D11 -2.08220 0.00019 -0.00261 0.06845 0.06574 -2.01647 D12 -0.08499 0.00049 -0.00055 0.07191 0.07120 -0.01379 D13 -0.02758 -0.00050 -0.01072 0.04853 0.03790 0.01032 D14 2.09688 -0.00039 -0.00953 0.03586 0.02648 2.12336 D15 -2.18909 -0.00009 -0.00747 0.03933 0.03194 -2.15715 D16 -1.17959 -0.00009 -0.00829 0.02661 0.01832 -1.16126 D17 3.06982 -0.00009 -0.00671 0.02138 0.01467 3.08449 D18 0.92362 -0.00055 -0.00920 0.02915 0.01991 0.94353 D19 2.96910 0.00026 -0.00776 0.02820 0.02043 2.98952 D20 0.93531 0.00025 -0.00618 0.02296 0.01677 0.95209 D21 -1.21088 -0.00020 -0.00867 0.03073 0.02202 -1.18887 D22 0.95536 -0.00026 -0.00774 0.01898 0.01122 0.96658 D23 -1.07842 -0.00027 -0.00616 0.01374 0.00757 -1.07085 D24 3.05857 -0.00072 -0.00865 0.02151 0.01281 3.07138 D25 2.49780 0.00027 -0.00010 0.00879 0.00870 2.50650 D26 -0.63242 0.00003 -0.00279 0.01609 0.01329 -0.61913 D27 -1.67637 0.00013 -0.00175 0.01474 0.01299 -1.66338 D28 1.47660 -0.00012 -0.00444 0.02204 0.01758 1.49418 D29 0.35969 0.00027 -0.00235 0.01773 0.01538 0.37507 D30 -2.77053 0.00002 -0.00504 0.02503 0.01997 -2.75056 D31 3.13812 0.00020 0.00157 -0.00757 -0.00597 3.13215 D32 -0.02256 0.00023 0.00532 -0.02344 -0.01812 -0.04068 D33 0.00862 -0.00006 -0.00129 0.00021 -0.00107 0.00755 D34 3.13112 -0.00003 0.00246 -0.01567 -0.01322 3.11790 D35 0.37075 0.00038 0.00094 -0.00803 -0.00707 0.36367 D36 -1.75887 -0.00007 -0.00368 0.00906 0.00536 -1.75351 D37 2.52831 -0.00009 -0.00137 0.00382 0.00244 2.53075 D38 -2.78878 0.00042 0.00446 -0.02290 -0.01840 -2.80718 D39 1.36479 -0.00003 -0.00016 -0.00581 -0.00597 1.35881 D40 -0.63122 -0.00005 0.00215 -0.01105 -0.00889 -0.64011 Item Value Threshold Converged? Maximum Force 0.005772 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.172832 0.001800 NO RMS Displacement 0.032902 0.001200 NO Predicted change in Energy=-5.674332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604906 -0.801985 -0.296629 2 1 0 1.275562 -0.953660 0.571416 3 1 0 0.874443 -1.580103 -1.036409 4 6 0 -0.842049 -1.022117 0.159752 5 1 0 -1.463692 -1.346358 -0.698965 6 1 0 -0.868907 -1.850028 0.890274 7 6 0 -1.467235 0.237127 0.775352 8 1 0 -0.955413 0.490105 1.727488 9 1 0 -2.525123 0.046556 1.034190 10 6 0 -1.347444 1.390904 -0.171308 11 1 0 -2.181037 2.086273 -0.192506 12 6 0 -0.272733 1.528928 -0.953155 13 1 0 -0.171161 2.355414 -1.653429 14 6 0 0.893151 0.587418 -0.905530 15 1 0 1.694419 1.069000 -0.309138 16 1 0 1.311781 0.464062 -1.926507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107379 0.000000 3 H 1.106974 1.771561 0.000000 4 C 1.533108 2.158339 2.165293 0.000000 5 H 2.176537 3.044929 2.373896 1.108588 0.000000 6 H 2.163159 2.346038 2.612324 1.104454 1.770066 7 C 2.553950 2.997081 3.473939 1.534769 2.163573 8 H 2.863763 2.897966 3.908102 2.181160 3.085226 9 H 3.505450 3.957246 4.300052 2.177026 2.463873 10 C 2.938731 3.595661 3.809471 2.487508 2.790079 11 H 4.014268 4.666138 4.846694 3.402802 3.543168 12 C 2.575739 3.299208 3.314969 2.840865 3.122542 13 H 3.523117 4.241805 4.118531 3.891714 4.035437 14 C 1.544114 2.168531 2.171550 2.595448 3.055629 15 H 2.165128 2.245433 2.866886 3.320587 3.994945 16 H 2.181525 2.872432 2.272037 3.346669 3.533799 6 7 8 9 10 6 H 0.000000 7 C 2.174263 0.000000 8 H 2.486892 1.110190 0.000000 9 H 2.522061 1.105641 1.772395 0.000000 10 C 3.443776 1.497236 2.137885 2.155788 0.000000 11 H 4.288188 2.205811 2.781417 2.404916 1.085755 12 C 3.894996 2.466438 2.954835 3.349660 1.336166 13 H 4.964173 3.473604 3.940182 4.253852 2.123818 14 C 3.502985 2.918816 3.218609 3.967321 2.490971 15 H 4.065704 3.444442 3.391839 4.544717 3.061951 16 H 4.247902 3.882585 4.300294 4.864347 3.318319 11 12 13 14 15 11 H 0.000000 12 C 2.128578 0.000000 13 H 2.499267 1.088016 0.000000 14 C 3.493651 1.499332 2.194977 0.000000 15 H 4.008441 2.120372 2.634838 1.108889 0.000000 16 H 4.223518 2.142905 2.418864 1.110343 1.768684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977084 1.080353 -0.058321 2 1 0 1.162440 1.558190 -1.039954 3 1 0 1.618510 1.611346 0.671070 4 6 0 -0.493882 1.292403 0.318127 5 1 0 -0.608254 1.272104 1.420613 6 1 0 -0.808618 2.300115 -0.006334 7 6 0 -1.420874 0.233881 -0.294843 8 1 0 -1.442397 0.340162 -1.399725 9 1 0 -2.458690 0.393619 0.051371 10 6 0 -0.944010 -1.140363 0.059800 11 1 0 -1.712285 -1.884026 0.248436 12 6 0 0.361017 -1.411716 0.152587 13 1 0 0.726972 -2.401524 0.417424 14 6 0 1.424873 -0.395367 -0.135922 15 1 0 1.810858 -0.588373 -1.157392 16 1 0 2.286210 -0.556757 0.545924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6549051 4.5565663 2.5406965 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3286203500 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000345 -0.001420 0.003282 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.278157878330E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001043417 0.001914764 -0.000098922 2 1 0.000588471 -0.000109579 -0.000368554 3 1 -0.000049082 -0.000217089 0.000699285 4 6 -0.001406351 -0.001444526 -0.001009422 5 1 0.000696938 0.000284609 -0.000193870 6 1 -0.000805527 -0.000935355 0.000425463 7 6 -0.000198891 -0.000209840 0.001449333 8 1 -0.000140972 -0.000041481 0.000089057 9 1 -0.000315882 -0.000191970 0.000347555 10 6 -0.000609634 0.000663075 -0.000978775 11 1 0.000108834 0.000307373 0.000122622 12 6 0.000914389 0.000480682 0.000370957 13 1 0.000043202 -0.000174942 -0.000188894 14 6 -0.000382925 -0.001376190 -0.001605805 15 1 0.001327527 0.001244714 0.000080014 16 1 -0.000813513 -0.000194244 0.000859955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914764 RMS 0.000766498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001936749 RMS 0.000493631 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -5.65D-04 DEPred=-5.67D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 2.4000D+00 9.6446D-01 Trust test= 9.95D-01 RLast= 3.21D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00173 0.00648 0.01293 0.01404 0.01862 Eigenvalues --- 0.02949 0.03077 0.03835 0.04372 0.04696 Eigenvalues --- 0.05062 0.05810 0.06404 0.06608 0.08359 Eigenvalues --- 0.08616 0.09102 0.10217 0.10935 0.11559 Eigenvalues --- 0.12445 0.15981 0.16045 0.19357 0.19633 Eigenvalues --- 0.21373 0.25093 0.26367 0.27575 0.30414 Eigenvalues --- 0.31303 0.32493 0.32523 0.32839 0.32993 Eigenvalues --- 0.33077 0.33239 0.34075 0.35464 0.35511 Eigenvalues --- 0.43855 0.57253 RFO step: Lambda=-4.61645315D-04 EMin= 1.72673357D-03 Quartic linear search produced a step of 0.08960. Iteration 1 RMS(Cart)= 0.04541633 RMS(Int)= 0.00112237 Iteration 2 RMS(Cart)= 0.00134826 RMS(Int)= 0.00029110 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00029110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09264 0.00008 -0.00018 0.00037 0.00019 2.09283 R2 2.09188 -0.00033 -0.00046 -0.00524 -0.00570 2.08618 R3 2.89715 0.00194 -0.00102 0.00129 -0.00002 2.89713 R4 2.91795 -0.00013 -0.00097 -0.00945 -0.01066 2.90729 R5 2.09493 -0.00032 0.00067 0.00317 0.00384 2.09877 R6 2.08712 0.00100 -0.00121 -0.00378 -0.00499 2.08213 R7 2.90029 0.00118 -0.00020 0.00140 0.00128 2.90158 R8 2.09796 0.00000 -0.00023 -0.00137 -0.00159 2.09636 R9 2.08936 0.00042 0.00012 0.00188 0.00199 2.09135 R10 2.82937 0.00167 -0.00006 0.00415 0.00428 2.83364 R11 2.05178 0.00011 0.00008 0.00087 0.00095 2.05273 R12 2.52499 0.00080 -0.00012 0.00152 0.00163 2.52662 R13 2.05605 -0.00001 -0.00019 -0.00083 -0.00102 2.05504 R14 2.83333 -0.00011 -0.00045 0.00058 0.00020 2.83352 R15 2.09550 0.00154 -0.00022 0.00241 0.00219 2.09769 R16 2.09824 -0.00108 0.00027 -0.00156 -0.00129 2.09696 A1 1.85471 -0.00033 0.00197 -0.00061 0.00111 1.85582 A2 1.89503 0.00074 -0.00034 -0.00135 -0.00137 1.89366 A3 1.90479 -0.00072 0.00196 -0.00308 -0.00054 1.90425 A4 1.90023 0.00014 0.00162 0.00300 0.00493 1.90516 A5 2.00730 0.00039 -0.00036 -0.00800 -0.00977 1.99753 A6 1.91840 -0.00051 0.00042 -0.00703 -0.00651 1.91189 A7 1.90443 0.00074 -0.00079 0.00701 0.00668 1.91112 A8 1.96714 -0.00041 -0.00054 -0.00886 -0.01038 1.95676 A9 1.85403 -0.00013 0.00045 0.00230 0.00261 1.85665 A10 1.89890 0.00060 -0.00050 -0.00060 -0.00090 1.89800 A11 1.91753 -0.00028 0.00103 0.00780 0.00912 1.92665 A12 1.92108 0.00006 0.00051 0.00293 0.00358 1.92465 A13 1.92009 0.00014 -0.00020 0.00053 0.00039 1.92049 A14 1.92417 -0.00044 -0.00050 -0.00701 -0.00787 1.91630 A15 1.85418 -0.00018 0.00012 -0.00037 -0.00030 1.85388 A16 1.90686 0.00023 0.00011 0.00226 0.00235 1.90922 A17 1.93627 0.00021 0.00000 0.00202 0.00226 1.93853 A18 2.03136 0.00008 -0.00010 -0.00133 -0.00129 2.03007 A19 2.11055 0.00010 0.00006 0.00286 0.00254 2.11309 A20 2.14116 -0.00018 0.00004 -0.00172 -0.00153 2.13963 A21 2.12960 0.00000 0.00033 -0.00008 0.00048 2.13007 A22 2.14360 0.00033 -0.00021 0.00429 0.00360 2.14720 A23 2.00960 -0.00033 -0.00014 -0.00396 -0.00388 2.00572 A24 2.01795 -0.00004 0.00020 0.00191 0.00102 2.01898 A25 1.88976 0.00068 -0.00067 0.00450 0.00401 1.89377 A26 1.91029 -0.00023 0.00056 -0.00255 -0.00155 1.90874 A27 1.88205 -0.00039 -0.00050 -0.00371 -0.00380 1.87825 A28 1.91106 0.00006 -0.00005 -0.00100 -0.00082 1.91024 A29 1.84456 -0.00008 0.00047 0.00086 0.00122 1.84578 A30 3.75494 -0.00019 0.00359 0.00239 0.00603 3.76097 A31 4.24419 0.00043 0.00343 -0.01356 -0.01058 4.23360 D1 -2.68071 0.00012 -0.01127 -0.08917 -0.10064 -2.78135 D2 -0.65412 0.00010 -0.01094 -0.08634 -0.09737 -0.75149 D3 1.48110 -0.00001 -0.01055 -0.07735 -0.08800 1.39310 D4 -0.66606 -0.00026 -0.00810 -0.09227 -0.10036 -0.76643 D5 1.36052 -0.00028 -0.00777 -0.08945 -0.09709 1.26343 D6 -2.78744 -0.00039 -0.00739 -0.08045 -0.08773 -2.87516 D7 1.47486 -0.00035 -0.00476 -0.09642 -0.10124 1.37362 D8 -2.78174 -0.00037 -0.00443 -0.09359 -0.09796 -2.87971 D9 -0.64652 -0.00048 -0.00405 -0.08460 -0.08860 -0.73512 D10 2.15368 -0.00010 0.00691 0.08412 0.09092 2.24460 D11 -2.01647 -0.00012 0.00589 0.08401 0.08972 -1.92674 D12 -0.01379 0.00003 0.00638 0.08612 0.09252 0.07873 D13 0.01032 0.00046 0.00340 0.09150 0.09473 0.10505 D14 2.12336 0.00044 0.00237 0.09138 0.09353 2.21689 D15 -2.15715 0.00059 0.00286 0.09349 0.09633 -2.06082 D16 -1.16126 -0.00030 0.00164 0.02416 0.02569 -1.13557 D17 3.08449 -0.00020 0.00131 0.02256 0.02371 3.10819 D18 0.94353 -0.00026 0.00178 0.02436 0.02585 0.96939 D19 2.98952 0.00020 0.00183 0.03942 0.04135 3.03087 D20 0.95209 0.00030 0.00150 0.03782 0.03936 0.99145 D21 -1.18887 0.00024 0.00197 0.03962 0.04151 -1.14736 D22 0.96658 0.00017 0.00101 0.03268 0.03363 1.00021 D23 -1.07085 0.00027 0.00068 0.03108 0.03164 -1.03921 D24 3.07138 0.00021 0.00115 0.03288 0.03379 3.10517 D25 2.50650 0.00007 0.00078 0.01494 0.01569 2.52218 D26 -0.61913 0.00017 0.00119 0.02795 0.02916 -0.58997 D27 -1.66338 0.00001 0.00116 0.01560 0.01665 -1.64673 D28 1.49418 0.00011 0.00158 0.02862 0.03012 1.52430 D29 0.37507 0.00005 0.00138 0.01770 0.01904 0.39411 D30 -2.75056 0.00016 0.00179 0.03071 0.03251 -2.71805 D31 3.13215 -0.00044 -0.00053 -0.02710 -0.02779 3.10436 D32 -0.04068 -0.00018 -0.00162 -0.01666 -0.01836 -0.05904 D33 0.00755 -0.00033 -0.00010 -0.01326 -0.01347 -0.00592 D34 3.11790 -0.00007 -0.00118 -0.00281 -0.00403 3.11387 D35 0.36367 -0.00011 -0.00063 -0.04416 -0.04500 0.31867 D36 -1.75351 -0.00067 0.00048 -0.04845 -0.04800 -1.80151 D37 2.53075 -0.00039 0.00022 -0.04696 -0.04699 2.48376 D38 -2.80718 0.00014 -0.00165 -0.03432 -0.03612 -2.84331 D39 1.35881 -0.00042 -0.00054 -0.03861 -0.03912 1.31970 D40 -0.64011 -0.00015 -0.00080 -0.03713 -0.03811 -0.67822 Item Value Threshold Converged? Maximum Force 0.001937 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.151916 0.001800 NO RMS Displacement 0.045509 0.001200 NO Predicted change in Energy=-2.664364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616084 -0.789114 -0.267289 2 1 0 1.252149 -0.885412 0.634186 3 1 0 0.930077 -1.592719 -0.956019 4 6 0 -0.843693 -1.019647 0.140498 5 1 0 -1.439990 -1.297396 -0.754357 6 1 0 -0.901802 -1.876477 0.830761 7 6 0 -1.468455 0.227555 0.782185 8 1 0 -0.962415 0.460755 1.741452 9 1 0 -2.529385 0.034751 1.031248 10 6 0 -1.336820 1.396887 -0.147240 11 1 0 -2.160713 2.104806 -0.150167 12 6 0 -0.273064 1.526515 -0.946778 13 1 0 -0.177468 2.349642 -1.651004 14 6 0 0.885313 0.574645 -0.926510 15 1 0 1.717655 1.069929 -0.384192 16 1 0 1.251993 0.416815 -1.961877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107478 0.000000 3 H 1.103956 1.769961 0.000000 4 C 1.533097 2.157383 2.162642 0.000000 5 H 2.173252 3.057023 2.396893 1.110621 0.000000 6 H 2.166113 2.379149 2.574661 1.101815 1.771321 7 C 2.545647 2.943176 3.476737 1.535448 2.165006 8 H 2.844094 2.818243 3.882605 2.183744 3.090022 9 H 3.501275 3.912078 4.308800 2.178703 2.479876 10 C 2.933744 3.538683 3.838058 2.483063 2.763766 11 H 4.012368 4.604806 4.886110 3.403121 3.529797 12 C 2.571854 3.262379 3.343240 2.826788 3.061571 13 H 3.520821 4.210875 4.153536 3.873686 3.962174 14 C 1.538472 2.168435 2.168026 2.582583 2.990185 15 H 2.164062 2.253253 2.834952 3.346958 3.963833 16 H 2.174920 2.904366 2.270156 3.297773 3.412242 6 7 8 9 10 6 H 0.000000 7 C 2.179543 0.000000 8 H 2.509121 1.109347 0.000000 9 H 2.518336 1.106697 1.772361 0.000000 10 C 3.443928 1.499499 2.140953 2.160198 0.000000 11 H 4.289253 2.207391 2.777957 2.411802 1.086258 12 C 3.890413 2.470946 2.972815 3.350959 1.337027 13 H 4.954180 3.477113 3.961413 4.252612 2.124417 14 C 3.505678 2.929221 3.247320 3.972966 2.494238 15 H 4.125405 3.495901 3.474511 4.594824 3.081050 16 H 4.206762 3.868661 4.315111 4.837725 3.309895 11 12 13 14 15 11 H 0.000000 12 C 2.128903 0.000000 13 H 2.499143 1.087479 0.000000 14 C 3.496051 1.499435 2.192033 0.000000 15 H 4.020880 2.118475 2.614186 1.110049 0.000000 16 H 4.216417 2.141883 2.424009 1.109662 1.769884 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975980 1.073394 -0.093271 2 1 0 1.108335 1.505668 -1.104275 3 1 0 1.639055 1.646027 0.578401 4 6 0 -0.479660 1.284304 0.339182 5 1 0 -0.553013 1.211295 1.444971 6 1 0 -0.798057 2.305083 0.073416 7 6 0 -1.424632 0.248984 -0.287510 8 1 0 -1.457815 0.375951 -1.389067 9 1 0 -2.458073 0.411313 0.073635 10 6 0 -0.950337 -1.135315 0.039995 11 1 0 -1.721700 -1.881366 0.208408 12 6 0 0.353564 -1.410202 0.149175 13 1 0 0.713913 -2.400042 0.419317 14 6 0 1.427179 -0.397271 -0.114695 15 1 0 1.859837 -0.618555 -1.112718 16 1 0 2.254950 -0.538748 0.610653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6773110 4.5511299 2.5483756 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4095249689 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000679 -0.001613 0.002225 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.318579871683E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128011 0.000200093 0.002573709 2 1 0.000766677 -0.000062850 -0.000234276 3 1 0.000692560 -0.001271264 -0.000231843 4 6 -0.002036595 -0.000646743 -0.002618754 5 1 0.000684769 0.000069123 0.000765437 6 1 -0.000742819 -0.001242818 0.001144707 7 6 -0.000258614 0.000223705 0.000606415 8 1 -0.000040365 -0.000097966 0.000177281 9 1 0.000267792 0.000196004 0.000001164 10 6 -0.000743108 -0.000201572 -0.001299684 11 1 0.000378977 0.000155336 0.000262870 12 6 -0.000314482 0.000169238 0.001131354 13 1 0.000148089 0.000540780 0.000151713 14 6 0.000580299 0.001005187 -0.002364611 15 1 0.001299687 0.000786204 -0.000314054 16 1 -0.000554856 0.000177541 0.000248572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002618754 RMS 0.000913026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002938962 RMS 0.000579878 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -4.04D-04 DEPred=-2.66D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 2.4000D+00 1.2039D+00 Trust test= 1.52D+00 RLast= 4.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00036 0.00702 0.01364 0.01434 0.01866 Eigenvalues --- 0.02924 0.03438 0.03863 0.04433 0.04695 Eigenvalues --- 0.05098 0.05833 0.06447 0.06634 0.08337 Eigenvalues --- 0.08515 0.09049 0.09925 0.10934 0.11479 Eigenvalues --- 0.12616 0.15987 0.16093 0.19150 0.19652 Eigenvalues --- 0.21515 0.24967 0.26478 0.27762 0.30766 Eigenvalues --- 0.32185 0.32507 0.32512 0.32908 0.32996 Eigenvalues --- 0.33167 0.33525 0.35269 0.35511 0.35990 Eigenvalues --- 0.50370 0.56885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-9.92844646D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.33706 -2.33706 Iteration 1 RMS(Cart)= 0.13054187 RMS(Int)= 0.17523013 Iteration 2 RMS(Cart)= 0.10594604 RMS(Int)= 0.08133251 Iteration 3 RMS(Cart)= 0.08390466 RMS(Int)= 0.01612672 Iteration 4 RMS(Cart)= 0.00736969 RMS(Int)= 0.01465359 Iteration 5 RMS(Cart)= 0.00009400 RMS(Int)= 0.01465341 Iteration 6 RMS(Cart)= 0.00000085 RMS(Int)= 0.01465341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09283 0.00026 0.00044 -0.00183 -0.00139 2.09144 R2 2.08618 0.00127 -0.01333 -0.00584 -0.01917 2.06701 R3 2.89713 0.00215 -0.00005 -0.00540 -0.02106 2.87608 R4 2.90729 0.00294 -0.02492 -0.00632 -0.04388 2.86341 R5 2.09877 -0.00100 0.00898 0.00433 0.01331 2.11208 R6 2.08213 0.00172 -0.01165 -0.00962 -0.02128 2.06085 R7 2.90158 0.00077 0.00300 0.00236 0.00737 2.90895 R8 2.09636 0.00011 -0.00372 -0.00480 -0.00853 2.08783 R9 2.09135 -0.00029 0.00466 0.00140 0.00606 2.09741 R10 2.83364 0.00050 0.00999 0.00568 0.02956 2.86320 R11 2.05273 -0.00019 0.00222 0.00098 0.00320 2.05593 R12 2.52662 -0.00011 0.00381 0.00050 0.01721 2.54383 R13 2.05504 0.00032 -0.00237 -0.00085 -0.00322 2.05181 R14 2.83352 0.00057 0.00046 0.00460 0.00600 2.83952 R15 2.09769 0.00117 0.00512 0.01056 0.01568 2.11337 R16 2.09696 -0.00044 -0.00301 -0.00338 -0.00639 2.09057 A1 1.85582 -0.00039 0.00259 0.00479 -0.00549 1.85032 A2 1.89366 0.00094 -0.00320 0.00441 0.01604 1.90970 A3 1.90425 -0.00048 -0.00126 0.01322 0.04356 1.94781 A4 1.90516 0.00039 0.01151 0.01318 0.04329 1.94845 A5 1.99753 -0.00010 -0.02283 -0.04081 -0.12821 1.86932 A6 1.91189 -0.00011 -0.01522 0.00102 -0.01111 1.90078 A7 1.91112 0.00070 0.01562 0.01298 0.05094 1.96205 A8 1.95676 -0.00051 -0.02427 -0.04691 -0.11444 1.84232 A9 1.85665 -0.00019 0.00611 0.00811 0.00698 1.86363 A10 1.89800 0.00043 -0.00209 0.01033 0.01409 1.91209 A11 1.92665 -0.00031 0.02131 0.01730 0.05550 1.98216 A12 1.92465 -0.00013 0.00836 0.00387 0.01825 1.94290 A13 1.92049 0.00002 0.00092 0.00527 0.00922 1.92971 A14 1.91630 0.00031 -0.01840 -0.00993 -0.04463 1.87166 A15 1.85388 -0.00003 -0.00071 -0.00224 -0.00528 1.84859 A16 1.90922 0.00003 0.00550 0.00398 0.00705 1.91627 A17 1.93853 -0.00021 0.00528 -0.00052 0.01735 1.95588 A18 2.03007 -0.00012 -0.00301 -0.00786 -0.00346 2.02661 A19 2.11309 0.00039 0.00594 0.01552 0.00607 2.11916 A20 2.13963 -0.00027 -0.00358 -0.00758 -0.00364 2.13600 A21 2.13007 -0.00034 0.00112 -0.00573 0.00913 2.13920 A22 2.14720 0.00048 0.00842 0.01874 -0.00179 2.14541 A23 2.00572 -0.00014 -0.00907 -0.01244 -0.00768 1.99805 A24 2.01898 -0.00057 0.00239 0.00006 -0.05483 1.96415 A25 1.89377 0.00040 0.00938 -0.00355 0.02003 1.91380 A26 1.90874 0.00049 -0.00363 0.01112 0.02606 1.93480 A27 1.87825 -0.00008 -0.00889 -0.00614 0.00902 1.88727 A28 1.91024 0.00005 -0.00191 -0.00092 0.00724 1.91748 A29 1.84578 -0.00028 0.00285 -0.00107 -0.00406 1.84172 A30 3.76097 0.00000 0.01410 0.01797 0.03780 3.79878 A31 4.23360 0.00046 -0.02473 -0.01900 -0.06432 4.16929 D1 -2.78135 0.00009 -0.23521 -0.38249 -0.62865 2.87319 D2 -0.75149 0.00020 -0.22755 -0.36473 -0.59688 -1.34837 D3 1.39310 -0.00005 -0.20567 -0.36547 -0.57164 0.82146 D4 -0.76643 -0.00013 -0.23455 -0.36734 -0.60129 -1.36771 D5 1.26343 -0.00002 -0.22689 -0.34957 -0.56951 0.69392 D6 -2.87516 -0.00026 -0.20502 -0.35032 -0.54428 2.86374 D7 1.37362 -0.00005 -0.23660 -0.36874 -0.60390 0.76971 D8 -2.87971 0.00006 -0.22894 -0.35098 -0.57213 2.83135 D9 -0.73512 -0.00019 -0.20707 -0.35172 -0.54690 -1.28202 D10 2.24460 0.00028 0.21249 0.43744 0.64020 2.88480 D11 -1.92674 0.00010 0.20969 0.42679 0.62969 -1.29706 D12 0.07873 0.00024 0.21623 0.42952 0.65079 0.72952 D13 0.10505 0.00069 0.22140 0.43884 0.64273 0.74778 D14 2.21689 0.00050 0.21859 0.42819 0.63222 2.84910 D15 -2.06082 0.00064 0.22514 0.43092 0.65331 -1.40750 D16 -1.13557 -0.00025 0.06005 0.07174 0.12345 -1.01212 D17 3.10819 -0.00015 0.05541 0.06901 0.11313 -3.06186 D18 0.96939 -0.00010 0.06042 0.07276 0.11488 1.08427 D19 3.03087 -0.00008 0.09664 0.09363 0.19610 -3.05622 D20 0.99145 0.00003 0.09200 0.09089 0.18578 1.17723 D21 -1.14736 0.00007 0.09701 0.09465 0.18753 -0.95983 D22 1.00021 0.00007 0.07859 0.06809 0.14483 1.14504 D23 -1.03921 0.00018 0.07395 0.06536 0.13451 -0.90470 D24 3.10517 0.00022 0.07897 0.06911 0.13626 -3.04176 D25 2.52218 0.00008 0.03667 0.11675 0.15445 2.67663 D26 -0.58997 -0.00011 0.06814 0.11413 0.18090 -0.40908 D27 -1.64673 0.00013 0.03892 0.11781 0.15345 -1.49328 D28 1.52430 -0.00006 0.07039 0.11519 0.17990 1.70420 D29 0.39411 -0.00001 0.04450 0.11719 0.16182 0.55593 D30 -2.71805 -0.00020 0.07597 0.11457 0.18828 -2.52978 D31 3.10436 -0.00008 -0.06496 -0.04752 -0.11237 2.99199 D32 -0.05904 -0.00008 -0.04290 -0.01418 -0.05373 -0.11277 D33 -0.00592 -0.00029 -0.03148 -0.05033 -0.08426 -0.09018 D34 3.11387 -0.00029 -0.00943 -0.01700 -0.02562 3.08825 D35 0.31867 -0.00048 -0.10518 -0.27507 -0.38071 -0.06204 D36 -1.80151 -0.00055 -0.11218 -0.26587 -0.37707 -2.17858 D37 2.48376 -0.00021 -0.10981 -0.26087 -0.38090 2.10286 D38 -2.84331 -0.00048 -0.08442 -0.24388 -0.32623 3.11365 D39 1.31970 -0.00056 -0.09142 -0.23467 -0.32258 0.99712 D40 -0.67822 -0.00022 -0.08905 -0.22968 -0.32642 -1.00463 Item Value Threshold Converged? Maximum Force 0.002939 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 1.115756 0.001800 NO RMS Displacement 0.303257 0.001200 NO Predicted change in Energy=-3.979071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652586 -0.675924 -0.074106 2 1 0 1.012848 -0.383083 0.930549 3 1 0 1.246421 -1.547030 -0.365586 4 6 0 -0.831062 -1.007655 -0.002778 5 1 0 -1.248163 -1.026655 -1.039521 6 1 0 -1.016921 -1.991518 0.429402 7 6 0 -1.474044 0.144423 0.790243 8 1 0 -1.019722 0.244944 1.792314 9 1 0 -2.551976 -0.055468 0.963418 10 6 0 -1.251292 1.415362 -0.003951 11 1 0 -1.980694 2.208370 0.146865 12 6 0 -0.244665 1.520915 -0.891442 13 1 0 -0.146863 2.365648 -1.566545 14 6 0 0.807769 0.462142 -1.062395 15 1 0 1.809103 0.942030 -0.929219 16 1 0 0.796144 0.085033 -2.102351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106742 0.000000 3 H 1.093812 1.757639 0.000000 4 C 1.521954 2.158980 2.176807 0.000000 5 H 2.160529 3.067170 2.635892 1.117662 0.000000 6 H 2.184390 2.637836 2.439732 1.090555 1.772616 7 C 2.437750 2.546091 3.405566 1.539348 2.184143 8 H 2.669857 2.295298 3.605982 2.197033 3.112625 9 H 3.425002 3.579998 4.291716 2.191288 2.579709 10 C 2.828984 3.038753 3.891672 2.459188 2.652519 11 H 3.911796 4.036221 4.977942 3.418606 3.522712 12 C 2.509821 2.919965 3.451397 2.743584 2.742088 13 H 3.481042 3.890492 4.323493 3.780564 3.605321 14 C 1.515253 2.174463 2.171343 2.443124 2.538483 15 H 2.164839 2.418405 2.613371 3.410284 3.637962 16 H 2.171046 3.076455 2.425434 2.872276 2.558252 6 7 8 9 10 6 H 0.000000 7 C 2.213914 0.000000 8 H 2.619027 1.104835 0.000000 9 H 2.527817 1.109903 1.767801 0.000000 10 C 3.442318 1.515139 2.156402 2.188818 0.000000 11 H 4.318304 2.220474 2.736058 2.473477 1.087950 12 C 3.831213 2.496831 3.071052 3.353979 1.346135 13 H 4.870904 3.499957 4.067087 4.248186 2.136470 14 C 3.402264 2.956329 3.396506 3.957237 2.503729 15 H 4.293946 3.791013 3.986843 4.857581 3.232055 16 H 3.742866 3.677551 4.300157 4.541871 3.219479 11 12 13 14 15 11 H 0.000000 12 C 2.136463 0.000000 13 H 2.514646 1.085773 0.000000 14 C 3.505302 1.502611 2.188338 0.000000 15 H 4.138132 2.134127 2.501735 1.118346 0.000000 16 H 4.156725 2.147403 2.525382 1.106280 1.771092 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793653 1.096165 -0.336342 2 1 0 0.562677 1.133730 -1.418061 3 1 0 1.446300 1.951056 -0.137248 4 6 0 -0.500180 1.181435 0.460569 5 1 0 -0.298506 0.865373 1.513471 6 1 0 -0.893964 2.197362 0.506793 7 6 0 -1.460877 0.178536 -0.203395 8 1 0 -1.612092 0.414370 -1.272121 9 1 0 -2.465542 0.232249 0.265270 10 6 0 -0.840722 -1.196849 -0.064218 11 1 0 -1.533182 -2.035949 -0.057328 12 6 0 0.485030 -1.354716 0.107653 13 1 0 0.933469 -2.314820 0.344306 14 6 0 1.459709 -0.213478 0.034058 15 1 0 2.237474 -0.468615 -0.727968 16 1 0 2.003696 -0.121318 0.992933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8310598 4.5929134 2.6666892 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.4048643772 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998859 -0.000459 -0.015264 -0.045258 Ang= -5.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.297161635643E-03 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004738462 -0.008799952 0.002977260 2 1 0.003103913 0.000163630 0.000514438 3 1 0.003414600 -0.004103371 -0.002154600 4 6 -0.007419562 -0.000654099 0.001547585 5 1 -0.001867592 -0.003316132 0.004503297 6 1 -0.001820040 -0.002782662 0.004059342 7 6 -0.006579874 0.004742941 -0.006366563 8 1 -0.000032629 -0.000458095 0.001197466 9 1 0.002340701 0.002637432 -0.001710367 10 6 0.001528966 -0.002595018 -0.004429061 11 1 0.001203255 -0.001404515 -0.000092788 12 6 -0.008804043 -0.000011110 0.006070261 13 1 0.000748505 0.002674731 0.002626347 14 6 0.012087924 0.015647121 -0.005925023 15 1 -0.002005963 -0.001340691 -0.001406293 16 1 -0.000636623 -0.000400209 -0.001411302 ------------------------------------------------------------------- Cartesian Forces: Max 0.015647121 RMS 0.004547945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016375119 RMS 0.003282506 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 3.48D-03 DEPred=-3.98D-04 R=-8.75D+00 Trust test=-8.75D+00 RLast= 2.59D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58980. Iteration 1 RMS(Cart)= 0.12286498 RMS(Int)= 0.06433821 Iteration 2 RMS(Cart)= 0.06767761 RMS(Int)= 0.00451965 Iteration 3 RMS(Cart)= 0.00342272 RMS(Int)= 0.00343898 Iteration 4 RMS(Cart)= 0.00000345 RMS(Int)= 0.00343898 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00343898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09144 0.00152 0.00082 0.00000 0.00082 2.09226 R2 2.06701 0.00570 0.01131 0.00000 0.01131 2.07831 R3 2.87608 0.01423 0.01242 0.00000 0.01565 2.89172 R4 2.86341 0.01638 0.02588 0.00000 0.02879 2.89220 R5 2.11208 -0.00342 -0.00785 0.00000 -0.00785 2.10423 R6 2.06085 0.00443 0.01255 0.00000 0.01255 2.07340 R7 2.90895 0.00142 -0.00435 0.00000 -0.00499 2.90396 R8 2.08783 0.00103 0.00503 0.00000 0.00503 2.09286 R9 2.09741 -0.00302 -0.00357 0.00000 -0.00357 2.09384 R10 2.86320 -0.00347 -0.01743 0.00000 -0.02020 2.84300 R11 2.05593 -0.00184 -0.00189 0.00000 -0.00189 2.05404 R12 2.54383 -0.00505 -0.01015 0.00000 -0.01291 2.53092 R13 2.05181 0.00052 0.00190 0.00000 0.00190 2.05371 R14 2.83952 0.00643 -0.00354 0.00000 -0.00391 2.83562 R15 2.11337 -0.00254 -0.00925 0.00000 -0.00925 2.10412 R16 2.09057 0.00147 0.00377 0.00000 0.00377 2.09434 A1 1.85032 -0.00113 0.00324 0.00000 0.00647 1.85679 A2 1.90970 0.00207 -0.00946 0.00000 -0.01355 1.89615 A3 1.94781 0.00066 -0.02569 0.00000 -0.03291 1.91490 A4 1.94845 0.00233 -0.02554 0.00000 -0.02985 1.91861 A5 1.86932 -0.00017 0.07562 0.00000 0.09160 1.96092 A6 1.90078 0.00053 0.00655 0.00000 0.00564 1.90642 A7 1.96205 0.00175 -0.03004 0.00000 -0.03542 1.92663 A8 1.84232 0.00048 0.06750 0.00000 0.07811 1.92043 A9 1.86363 -0.00060 -0.00412 0.00000 -0.00221 1.86141 A10 1.91209 -0.00262 -0.00831 0.00000 -0.01023 1.90186 A11 1.98216 0.00037 -0.03274 0.00000 -0.03643 1.94572 A12 1.94290 -0.00053 -0.01076 0.00000 -0.01188 1.93103 A13 1.92971 0.00001 -0.00544 0.00000 -0.00635 1.92336 A14 1.87166 0.00266 0.02633 0.00000 0.02994 1.90161 A15 1.84859 0.00050 0.00312 0.00000 0.00366 1.85225 A16 1.91627 -0.00197 -0.00416 0.00000 -0.00366 1.91261 A17 1.95588 -0.00078 -0.01023 0.00000 -0.01300 1.94288 A18 2.02661 -0.00205 0.00204 0.00000 0.00010 2.02670 A19 2.11916 0.00387 -0.00358 0.00000 0.00038 2.11955 A20 2.13600 -0.00174 0.00214 0.00000 0.00019 2.13619 A21 2.13920 -0.00336 -0.00538 0.00000 -0.00845 2.13075 A22 2.14541 0.00353 0.00106 0.00000 0.00752 2.15293 A23 1.99805 -0.00017 0.00453 0.00000 0.00146 1.99950 A24 1.96415 -0.00433 0.03234 0.00000 0.04595 2.01009 A25 1.91380 0.00042 -0.01181 0.00000 -0.01509 1.89872 A26 1.93480 0.00243 -0.01537 0.00000 -0.01988 1.91492 A27 1.88727 0.00290 -0.00532 0.00000 -0.01034 1.87693 A28 1.91748 -0.00046 -0.00427 0.00000 -0.00740 1.91008 A29 1.84172 -0.00070 0.00239 0.00000 0.00388 1.84560 A30 3.79878 0.00120 -0.02230 0.00000 -0.02338 3.77540 A31 4.16929 0.00399 0.03793 0.00000 0.04347 4.21276 D1 2.87319 0.00003 0.37078 0.00000 0.37330 -3.03669 D2 -1.34837 0.00070 0.35204 0.00000 0.35305 -0.99532 D3 0.82146 0.00257 0.33716 0.00000 0.33800 1.15946 D4 -1.36771 0.00032 0.35464 0.00000 0.35426 -1.01345 D5 0.69392 0.00100 0.33590 0.00000 0.33400 1.02792 D6 2.86374 0.00287 0.32102 0.00000 0.31896 -3.10049 D7 0.76971 0.00351 0.35619 0.00000 0.35669 1.12640 D8 2.83135 0.00418 0.33745 0.00000 0.33643 -3.11541 D9 -1.28202 0.00605 0.32256 0.00000 0.32138 -0.96063 D10 2.88480 -0.00112 -0.37759 0.00000 -0.37608 2.50872 D11 -1.29706 0.00000 -0.37139 0.00000 -0.36957 -1.66662 D12 0.72952 0.00083 -0.38384 0.00000 -0.38483 0.34469 D13 0.74778 -0.00326 -0.37908 0.00000 -0.37682 0.37096 D14 2.84910 -0.00214 -0.37288 0.00000 -0.37030 2.47880 D15 -1.40750 -0.00132 -0.38533 0.00000 -0.38557 -1.79307 D16 -1.01212 -0.00229 -0.07281 0.00000 -0.07126 -1.08337 D17 -3.06186 -0.00258 -0.06673 0.00000 -0.06451 -3.12637 D18 1.08427 -0.00333 -0.06776 0.00000 -0.06389 1.02038 D19 -3.05622 -0.00187 -0.11566 0.00000 -0.11697 3.11000 D20 1.17723 -0.00216 -0.10957 0.00000 -0.11023 1.06700 D21 -0.95983 -0.00292 -0.11060 0.00000 -0.10960 -1.06943 D22 1.14504 0.00048 -0.08542 0.00000 -0.08482 1.06021 D23 -0.90470 0.00019 -0.07933 0.00000 -0.07808 -0.98279 D24 -3.04176 -0.00056 -0.08036 0.00000 -0.07746 -3.11922 D25 2.67663 0.00065 -0.09109 0.00000 -0.09154 2.58509 D26 -0.40908 -0.00069 -0.10669 0.00000 -0.10682 -0.51589 D27 -1.49328 0.00048 -0.09051 0.00000 -0.08978 -1.58306 D28 1.70420 -0.00086 -0.10611 0.00000 -0.10506 1.59914 D29 0.55593 -0.00065 -0.09544 0.00000 -0.09547 0.46046 D30 -2.52978 -0.00200 -0.11105 0.00000 -0.11075 -2.64052 D31 2.99199 0.00166 0.06628 0.00000 0.06644 3.05843 D32 -0.11277 0.00144 0.03169 0.00000 0.03101 -0.08176 D33 -0.09018 0.00022 0.04970 0.00000 0.05020 -0.03998 D34 3.08825 0.00000 0.01511 0.00000 0.01477 3.10302 D35 -0.06204 -0.00135 0.22455 0.00000 0.22526 0.16322 D36 -2.17858 -0.00111 0.22240 0.00000 0.22211 -1.95647 D37 2.10286 -0.00163 0.22466 0.00000 0.22694 2.32980 D38 3.11365 -0.00148 0.19241 0.00000 0.19246 -2.97707 D39 0.99712 -0.00124 0.19026 0.00000 0.18931 1.18642 D40 -1.00463 -0.00177 0.19252 0.00000 0.19414 -0.81049 Item Value Threshold Converged? Maximum Force 0.016375 0.000450 NO RMS Force 0.003283 0.000300 NO Maximum Displacement 0.693165 0.001800 NO RMS Displacement 0.182489 0.001200 NO Predicted change in Energy=-3.512317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636103 -0.753071 -0.191945 2 1 0 1.171312 -0.690650 0.775265 3 1 0 1.070501 -1.606748 -0.732393 4 6 0 -0.845483 -1.017267 0.085029 5 1 0 -1.373775 -1.190336 -0.879781 6 1 0 -0.966200 -1.932411 0.678139 7 6 0 -1.474089 0.196009 0.788085 8 1 0 -0.989661 0.373581 1.768057 9 1 0 -2.543296 0.001490 1.004068 10 6 0 -1.304433 1.409044 -0.085490 11 1 0 -2.091918 2.155864 -0.025569 12 6 0 -0.264164 1.528639 -0.920520 13 1 0 -0.170701 2.363162 -1.610394 14 6 0 0.858840 0.535624 -0.986959 15 1 0 1.775180 1.039244 -0.604250 16 1 0 1.071251 0.289361 -2.046444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107176 0.000000 3 H 1.099795 1.767040 0.000000 4 C 1.530233 2.156517 2.164870 0.000000 5 H 2.168855 3.076740 2.483869 1.113510 0.000000 6 H 2.171466 2.473936 2.498761 1.097196 1.773107 7 C 2.512792 2.790067 3.469398 1.536708 2.171127 8 H 2.784611 2.605384 3.797133 2.188111 3.099101 9 H 3.479711 3.785462 4.319868 2.182904 2.517363 10 C 2.907190 3.358411 3.892787 2.475216 2.718912 11 H 3.991452 4.403708 4.965657 3.410952 3.527388 12 C 2.558810 3.140306 3.412825 2.798339 2.936958 13 H 3.517647 4.100991 4.251076 3.841495 3.822110 14 C 1.530489 2.169520 2.167801 2.542705 2.824003 15 H 2.163304 2.293523 2.741216 3.401796 3.868185 16 H 2.171448 2.988724 2.306937 3.150289 3.086868 6 7 8 9 10 6 H 0.000000 7 C 2.190938 0.000000 8 H 2.550700 1.107496 0.000000 9 H 2.516632 1.108012 1.770851 0.000000 10 C 3.444249 1.504450 2.146369 2.168669 0.000000 11 H 4.298423 2.210154 2.758369 2.430066 1.086952 12 C 3.876523 2.481764 3.014789 3.351219 1.339305 13 H 4.931749 3.485409 4.005378 4.247600 2.126269 14 C 3.492065 2.951047 3.321645 3.977942 2.501051 15 H 4.241511 3.634197 3.703416 4.723648 3.144817 16 H 4.063352 3.810777 4.336458 4.738506 3.277637 11 12 13 14 15 11 H 0.000000 12 C 2.129562 0.000000 13 H 2.499143 1.086779 0.000000 14 C 3.500918 1.500544 2.188269 0.000000 15 H 4.066468 2.120957 2.559597 1.113452 0.000000 16 H 4.192065 2.141693 2.456265 1.108275 1.771374 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.914871 1.092508 -0.188838 2 1 0 0.892227 1.379243 -1.258001 3 1 0 1.598192 1.797318 0.307009 4 6 0 -0.493788 1.246323 0.388772 5 1 0 -0.461488 1.066129 1.487130 6 1 0 -0.854153 2.273196 0.249104 7 6 0 -1.442177 0.224322 -0.257405 8 1 0 -1.520200 0.399401 -1.348188 9 1 0 -2.466625 0.343677 0.147502 10 6 0 -0.912518 -1.161122 -0.005656 11 1 0 -1.656691 -1.946858 0.095777 12 6 0 0.399323 -1.393207 0.131994 13 1 0 0.787974 -2.375027 0.389032 14 6 0 1.447898 -0.335489 -0.050631 15 1 0 2.027503 -0.592091 -0.966049 16 1 0 2.171604 -0.384999 0.787266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7257022 4.5549474 2.5755778 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6601354803 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.000564 -0.004706 -0.016571 Ang= -1.98 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999529 -0.000649 0.010625 0.028789 Ang= -3.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.385364824558E-02 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212234 -0.001826702 0.004236842 2 1 0.001259313 -0.000129794 0.000199583 3 1 0.001842286 -0.002380571 -0.001200605 4 6 -0.003090570 0.000316610 -0.003365630 5 1 0.000373832 -0.000715607 0.002320546 6 1 -0.001002519 -0.001896019 0.002348823 7 6 -0.001504876 0.001366810 -0.001682905 8 1 0.000096427 -0.000150049 0.000566097 9 1 0.001045898 0.000923042 -0.000642319 10 6 -0.000272076 -0.001219354 -0.001701763 11 1 0.000590090 -0.000285294 0.000213883 12 6 -0.002637656 -0.000649122 0.002762037 13 1 0.000456699 0.001610165 0.000923047 14 6 0.003316141 0.005183131 -0.003092149 15 1 0.000368879 -0.000321875 -0.001237797 16 1 -0.000629634 0.000174630 -0.000647692 ------------------------------------------------------------------- Cartesian Forces: Max 0.005183131 RMS 0.001790721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006934729 RMS 0.001234857 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 ITU= 0 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00756 0.01384 0.01497 0.01886 Eigenvalues --- 0.02990 0.03492 0.03976 0.04486 0.04718 Eigenvalues --- 0.05102 0.05781 0.06328 0.06542 0.08025 Eigenvalues --- 0.08277 0.08941 0.09806 0.10839 0.11351 Eigenvalues --- 0.12457 0.15982 0.16103 0.18663 0.19005 Eigenvalues --- 0.21625 0.24917 0.26489 0.27852 0.30767 Eigenvalues --- 0.32231 0.32475 0.32521 0.32956 0.32998 Eigenvalues --- 0.33167 0.33818 0.35326 0.35513 0.36274 Eigenvalues --- 0.52912 0.57255 RFO step: Lambda=-6.52661558D-04 EMin= 6.75397850D-04 Quartic linear search produced a step of -0.01859. Iteration 1 RMS(Cart)= 0.03878180 RMS(Int)= 0.00085916 Iteration 2 RMS(Cart)= 0.00103930 RMS(Int)= 0.00017225 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00017225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09226 0.00078 0.00001 0.00000 0.00001 2.09227 R2 2.07831 0.00317 0.00015 0.00112 0.00127 2.07958 R3 2.89172 0.00437 0.00010 0.00850 0.00865 2.90037 R4 2.89220 0.00693 0.00028 -0.00042 -0.00028 2.89193 R5 2.10423 -0.00208 -0.00010 -0.00281 -0.00292 2.10131 R6 2.07340 0.00296 0.00016 0.00304 0.00321 2.07661 R7 2.90396 0.00053 -0.00004 0.00349 0.00352 2.90747 R8 2.09286 0.00052 0.00007 0.00023 0.00030 2.09316 R9 2.09384 -0.00130 -0.00005 -0.00080 -0.00085 2.09299 R10 2.84300 -0.00155 -0.00017 0.00116 0.00113 2.84412 R11 2.05404 -0.00061 -0.00002 -0.00037 -0.00040 2.05364 R12 2.53092 -0.00181 -0.00008 -0.00115 -0.00122 2.52970 R13 2.05371 0.00069 0.00002 0.00049 0.00052 2.05423 R14 2.83562 0.00183 -0.00004 0.00052 0.00036 2.83597 R15 2.10412 -0.00027 -0.00012 0.00142 0.00130 2.10542 R16 2.09434 0.00046 0.00005 -0.00182 -0.00177 2.09257 A1 1.85679 -0.00051 -0.00002 -0.00539 -0.00550 1.85129 A2 1.89615 0.00126 -0.00005 0.00685 0.00697 1.90312 A3 1.91490 0.00000 -0.00020 -0.00203 -0.00200 1.91290 A4 1.91861 0.00084 -0.00025 0.00302 0.00294 1.92155 A5 1.96092 -0.00082 0.00068 -0.00410 -0.00399 1.95693 A6 1.90642 0.00028 0.00010 -0.00431 -0.00411 1.90232 A7 1.92663 0.00092 -0.00029 0.00794 0.00775 1.93438 A8 1.92043 -0.00044 0.00068 -0.00398 -0.00363 1.91680 A9 1.86141 -0.00030 -0.00009 -0.00173 -0.00186 1.85956 A10 1.90186 -0.00014 -0.00007 0.00426 0.00423 1.90610 A11 1.94572 -0.00031 -0.00035 -0.00220 -0.00240 1.94332 A12 1.93103 -0.00038 -0.00012 -0.00296 -0.00311 1.92792 A13 1.92336 0.00002 -0.00005 0.00229 0.00236 1.92572 A14 1.90161 0.00124 0.00027 0.00698 0.00710 1.90870 A15 1.85225 0.00019 0.00003 -0.00240 -0.00239 1.84986 A16 1.91261 -0.00042 -0.00006 -0.00238 -0.00240 1.91021 A17 1.94288 -0.00070 -0.00008 -0.00191 -0.00197 1.94091 A18 2.02670 -0.00053 0.00006 -0.00300 -0.00278 2.02392 A19 2.11955 0.00103 -0.00012 0.00687 0.00641 2.12595 A20 2.13619 -0.00048 0.00006 -0.00352 -0.00331 2.13288 A21 2.13075 -0.00121 -0.00001 -0.00375 -0.00349 2.12726 A22 2.15293 0.00135 -0.00011 0.00661 0.00589 2.15882 A23 1.99950 -0.00014 0.00012 -0.00289 -0.00251 1.99700 A24 2.01009 -0.00170 0.00017 -0.00631 -0.00698 2.00311 A25 1.89872 0.00012 -0.00009 0.00798 0.00816 1.90687 A26 1.91492 0.00134 -0.00011 -0.00093 -0.00087 1.91405 A27 1.87693 0.00068 0.00002 0.00412 0.00440 1.88133 A28 1.91008 0.00006 0.00000 -0.00327 -0.00305 1.90703 A29 1.84560 -0.00044 0.00000 -0.00095 -0.00102 1.84458 A30 3.77540 0.00032 -0.00027 -0.00237 -0.00256 3.77284 A31 4.21276 0.00073 0.00039 -0.00046 -0.00025 4.21251 D1 -3.03669 0.00008 0.00475 -0.03221 -0.02753 -3.06422 D2 -0.99532 0.00041 0.00453 -0.03226 -0.02775 -1.02307 D3 1.15946 0.00035 0.00434 -0.03236 -0.02800 1.13145 D4 -1.01345 0.00018 0.00459 -0.03592 -0.03130 -1.04475 D5 1.02792 0.00051 0.00438 -0.03597 -0.03152 0.99641 D6 -3.10049 0.00044 0.00419 -0.03607 -0.03177 -3.13226 D7 1.12640 0.00068 0.00460 -0.03633 -0.03170 1.09471 D8 -3.11541 0.00101 0.00438 -0.03638 -0.03191 3.13587 D9 -0.96063 0.00095 0.00419 -0.03647 -0.03217 -0.99280 D10 2.50872 0.00052 -0.00491 0.08145 0.07652 2.58525 D11 -1.66662 0.00035 -0.00484 0.08849 0.08359 -1.58303 D12 0.34469 0.00062 -0.00495 0.09130 0.08645 0.43114 D13 0.37096 0.00049 -0.00494 0.08472 0.07973 0.45070 D14 2.47880 0.00031 -0.00487 0.09176 0.08680 2.56561 D15 -1.79307 0.00059 -0.00498 0.09457 0.08966 -1.70341 D16 -1.08337 -0.00055 -0.00097 -0.02527 -0.02623 -1.10961 D17 -3.12637 -0.00056 -0.00090 -0.02193 -0.02285 3.13396 D18 1.02038 -0.00051 -0.00095 -0.02558 -0.02660 0.99378 D19 3.11000 -0.00053 -0.00147 -0.02022 -0.02162 3.08838 D20 1.06700 -0.00054 -0.00140 -0.01688 -0.01823 1.04877 D21 -1.06943 -0.00050 -0.00145 -0.02053 -0.02199 -1.09142 D22 1.06021 0.00010 -0.00112 -0.01945 -0.02055 1.03966 D23 -0.98279 0.00009 -0.00105 -0.01611 -0.01716 -0.99995 D24 -3.11922 0.00014 -0.00109 -0.01976 -0.02091 -3.14014 D25 2.58509 0.00022 -0.00117 0.04108 0.04006 2.62515 D26 -0.51589 -0.00022 -0.00138 0.03159 0.03036 -0.48554 D27 -1.58306 0.00027 -0.00118 0.04033 0.03918 -1.54388 D28 1.59914 -0.00017 -0.00139 0.03085 0.02948 1.62862 D29 0.46046 -0.00018 -0.00123 0.03476 0.03360 0.49405 D30 -2.64052 -0.00062 -0.00144 0.02527 0.02389 -2.61664 D31 3.05843 0.00044 0.00085 0.00283 0.00379 3.06222 D32 -0.08176 0.00022 0.00042 0.01841 0.01899 -0.06277 D33 -0.03998 -0.00003 0.00063 -0.00728 -0.00655 -0.04653 D34 3.10302 -0.00025 0.00020 0.00829 0.00865 3.11167 D35 0.16322 -0.00105 0.00289 -0.08080 -0.07788 0.08534 D36 -1.95647 -0.00060 0.00288 -0.08997 -0.08703 -2.04350 D37 2.32980 -0.00048 0.00286 -0.08938 -0.08660 2.24319 D38 -2.97707 -0.00126 0.00249 -0.06629 -0.06370 -3.04077 D39 1.18642 -0.00081 0.00248 -0.07546 -0.07285 1.11357 D40 -0.81049 -0.00068 0.00246 -0.07487 -0.07243 -0.88292 Item Value Threshold Converged? Maximum Force 0.006935 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.167714 0.001800 NO RMS Displacement 0.038768 0.001200 NO Predicted change in Energy=-3.595838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644832 -0.739805 -0.175763 2 1 0 1.167802 -0.639455 0.794951 3 1 0 1.103187 -1.603384 -0.680902 4 6 0 -0.841115 -1.023745 0.083033 5 1 0 -1.349799 -1.204101 -0.889172 6 1 0 -0.966308 -1.940123 0.676449 7 6 0 -1.490324 0.186078 0.777332 8 1 0 -1.035218 0.350970 1.773618 9 1 0 -2.565360 -0.006802 0.961149 10 6 0 -1.294821 1.413006 -0.072133 11 1 0 -2.066890 2.173792 0.006102 12 6 0 -0.250492 1.538865 -0.900108 13 1 0 -0.145990 2.390864 -1.567089 14 6 0 0.853035 0.527527 -1.007910 15 1 0 1.800279 1.022365 -0.693000 16 1 0 0.996649 0.255483 -2.071661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107183 0.000000 3 H 1.100465 1.763937 0.000000 4 C 1.534808 2.165700 2.167923 0.000000 5 H 2.168658 3.081138 2.493982 1.111967 0.000000 6 H 2.182384 2.502041 2.497720 1.098893 1.771994 7 C 2.514864 2.783425 3.472020 1.538569 2.174760 8 H 2.795076 2.606153 3.796965 2.187601 3.099623 9 H 3.483560 3.790036 4.324770 2.185928 2.516903 10 C 2.899584 3.320986 3.901237 2.483481 2.742229 11 H 3.984414 4.358885 4.978797 3.425301 3.567338 12 C 2.553159 3.103202 3.428444 2.807556 2.955073 13 H 3.516003 4.060557 4.277825 3.855600 3.851298 14 C 1.530342 2.170538 2.170320 2.542979 2.804480 15 H 2.169755 2.318550 2.716734 3.430125 3.862464 16 H 2.169977 3.007935 2.323994 3.107492 3.005741 6 7 8 9 10 6 H 0.000000 7 C 2.192146 0.000000 8 H 2.541189 1.107654 0.000000 9 H 2.525025 1.107562 1.769023 0.000000 10 C 3.451343 1.505046 2.145253 2.167440 0.000000 11 H 4.311026 2.208672 2.740646 2.432196 1.086742 12 C 3.886037 2.486166 3.029142 3.348429 1.338658 13 H 4.946093 3.487782 4.014003 4.241950 2.123891 14 C 3.498052 2.965638 3.366537 3.980970 2.504603 15 H 4.278520 3.699909 3.817725 4.780607 3.180837 16 H 4.028150 3.782408 4.350146 4.685577 3.254044 11 12 13 14 15 11 H 0.000000 12 C 2.126887 0.000000 13 H 2.492369 1.087054 0.000000 14 C 3.502052 1.500733 2.186952 0.000000 15 H 4.095061 2.124931 2.534716 1.114139 0.000000 16 H 4.169206 2.138918 2.473877 1.107338 1.770490 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868190 1.120424 -0.214896 2 1 0 0.821771 1.362144 -1.294373 3 1 0 1.524492 1.878209 0.239033 4 6 0 -0.540199 1.233406 0.384532 5 1 0 -0.480336 1.069633 1.482742 6 1 0 -0.946249 2.244329 0.240575 7 6 0 -1.458902 0.167167 -0.237010 8 1 0 -1.577050 0.343905 -1.324071 9 1 0 -2.476145 0.236060 0.195612 10 6 0 -0.863218 -1.196691 -0.012919 11 1 0 -1.570800 -2.017669 0.066637 12 6 0 0.456826 -1.377457 0.116749 13 1 0 0.882963 -2.349765 0.350651 14 6 0 1.465751 -0.275371 -0.023519 15 1 0 2.116991 -0.518780 -0.894119 16 1 0 2.133678 -0.276928 0.859696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7246653 4.5430414 2.5672951 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5820377639 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.002112 -0.000434 -0.020185 Ang= 2.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.442795379510E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001558708 -0.002824251 0.004742983 2 1 0.000436558 0.000101271 0.000282196 3 1 0.001673534 -0.001923894 -0.001229360 4 6 -0.001080890 0.001872101 -0.002611664 5 1 -0.000087817 -0.000517082 0.001994645 6 1 -0.000138892 -0.000891861 0.001778372 7 6 -0.000377304 0.000846884 -0.002345174 8 1 0.000167573 -0.000115486 0.000557413 9 1 0.000909114 0.000628857 -0.000830481 10 6 -0.000307596 -0.001856499 -0.000775623 11 1 0.000249859 -0.000189416 0.000244026 12 6 -0.002418622 -0.000823487 0.001609199 13 1 0.000639541 0.001735971 0.001010358 14 6 0.002708703 0.004951483 -0.002221295 15 1 -0.000317867 -0.001041895 -0.000933499 16 1 -0.000497185 0.000047303 -0.001272095 ------------------------------------------------------------------- Cartesian Forces: Max 0.004951483 RMS 0.001633754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005861093 RMS 0.000983971 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -5.74D-04 DEPred=-3.60D-04 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 1.2000D+00 9.4161D-01 Trust test= 1.60D+00 RLast= 3.14D-01 DXMaxT set to 9.42D-01 ITU= 1 0 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00375 0.01144 0.01403 0.01853 Eigenvalues --- 0.02995 0.03531 0.04086 0.04438 0.04681 Eigenvalues --- 0.05095 0.05771 0.06300 0.06585 0.07959 Eigenvalues --- 0.08275 0.09020 0.10040 0.10946 0.11329 Eigenvalues --- 0.12063 0.15991 0.16068 0.18842 0.19000 Eigenvalues --- 0.21372 0.25248 0.26400 0.29549 0.30831 Eigenvalues --- 0.31179 0.32475 0.32568 0.32989 0.33044 Eigenvalues --- 0.33155 0.33519 0.35449 0.35547 0.36509 Eigenvalues --- 0.46274 0.56502 RFO step: Lambda=-8.49541044D-04 EMin= 5.14969999D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09180247 RMS(Int)= 0.00458903 Iteration 2 RMS(Cart)= 0.00540121 RMS(Int)= 0.00155211 Iteration 3 RMS(Cart)= 0.00001062 RMS(Int)= 0.00155209 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00155209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09227 0.00046 0.00003 -0.00020 -0.00017 2.09210 R2 2.07958 0.00277 0.00253 0.00729 0.00982 2.08939 R3 2.90037 0.00107 0.01729 -0.00935 0.00838 2.90875 R4 2.89193 0.00586 -0.00055 0.01926 0.01760 2.90952 R5 2.10131 -0.00162 -0.00583 -0.00586 -0.01169 2.08962 R6 2.07661 0.00172 0.00641 0.00474 0.01115 2.08776 R7 2.90747 -0.00110 0.00704 -0.00851 -0.00104 2.90643 R8 2.09316 0.00055 0.00060 0.00326 0.00386 2.09702 R9 2.09299 -0.00113 -0.00170 -0.00188 -0.00358 2.08940 R10 2.84412 -0.00224 0.00225 -0.00845 -0.00517 2.83895 R11 2.05364 -0.00029 -0.00080 0.00080 0.00000 2.05365 R12 2.52970 -0.00141 -0.00244 -0.00189 -0.00422 2.52548 R13 2.05423 0.00080 0.00104 0.00313 0.00417 2.05841 R14 2.83597 0.00150 0.00071 0.00149 0.00133 2.83731 R15 2.10542 -0.00100 0.00260 -0.00417 -0.00158 2.10384 R16 2.09257 0.00115 -0.00354 0.00378 0.00024 2.09281 A1 1.85129 -0.00011 -0.01100 0.00535 -0.00650 1.84479 A2 1.90312 0.00046 0.01393 0.00156 0.01685 1.91997 A3 1.91290 0.00033 -0.00400 0.00224 0.00024 1.91315 A4 1.92155 0.00050 0.00589 -0.00912 -0.00167 1.91988 A5 1.95693 -0.00078 -0.00797 0.00957 -0.00325 1.95369 A6 1.90232 0.00055 -0.00821 0.01202 0.00478 1.90710 A7 1.93438 0.00009 0.01551 -0.01232 0.00423 1.93861 A8 1.91680 0.00006 -0.00725 0.01677 0.00603 1.92283 A9 1.85956 -0.00006 -0.00371 -0.00056 -0.00480 1.85476 A10 1.90610 -0.00045 0.00847 -0.00069 0.00821 1.91431 A11 1.94332 -0.00019 -0.00481 -0.01513 -0.01836 1.92496 A12 1.92792 -0.00049 -0.00622 -0.00699 -0.01343 1.91448 A13 1.92572 -0.00017 0.00471 -0.00497 0.00113 1.92686 A14 1.90870 0.00137 0.01420 0.01835 0.03039 1.93910 A15 1.84986 0.00033 -0.00479 0.00204 -0.00314 1.84672 A16 1.91021 -0.00040 -0.00479 -0.00315 -0.00716 1.90305 A17 1.94091 -0.00071 -0.00394 -0.00613 -0.00967 1.93124 A18 2.02392 -0.00048 -0.00556 -0.00366 -0.00786 2.01606 A19 2.12595 0.00068 0.01282 0.00485 0.01409 2.14005 A20 2.13288 -0.00019 -0.00662 -0.00061 -0.00584 2.12703 A21 2.12726 -0.00076 -0.00698 -0.00311 -0.00753 2.11973 A22 2.15882 0.00055 0.01178 0.00121 0.00768 2.16650 A23 1.99700 0.00021 -0.00501 0.00213 -0.00040 1.99660 A24 2.00311 -0.00137 -0.01396 0.00055 -0.02029 1.98283 A25 1.90687 -0.00041 0.01632 -0.01040 0.00847 1.91534 A26 1.91405 0.00128 -0.00174 0.00174 0.00121 1.91526 A27 1.88133 0.00092 0.00880 0.00959 0.02068 1.90200 A28 1.90703 -0.00007 -0.00611 -0.00256 -0.00700 1.90003 A29 1.84458 -0.00029 -0.00205 0.00121 -0.00149 1.84308 A30 3.77284 0.00039 -0.00511 -0.00378 -0.00817 3.76467 A31 4.21251 0.00023 -0.00050 0.01338 0.01133 4.22384 D1 -3.06422 -0.00006 -0.05506 0.05562 -0.00015 -3.06438 D2 -1.02307 0.00025 -0.05549 0.05503 -0.00064 -1.02370 D3 1.13145 0.00012 -0.05600 0.03905 -0.01689 1.11456 D4 -1.04475 0.00024 -0.06261 0.06414 0.00171 -1.04304 D5 0.99641 0.00056 -0.06304 0.06355 0.00123 0.99763 D6 -3.13226 0.00042 -0.06355 0.04757 -0.01502 3.13590 D7 1.09471 0.00059 -0.06339 0.06062 -0.00245 1.09226 D8 3.13587 0.00090 -0.06382 0.06003 -0.00294 3.13293 D9 -0.99280 0.00077 -0.06433 0.04405 -0.01919 -1.01199 D10 2.58525 0.00050 0.15304 -0.00088 0.15179 2.73703 D11 -1.58303 0.00045 0.16718 0.00415 0.17086 -1.41217 D12 0.43114 0.00059 0.17290 0.00073 0.17453 0.60567 D13 0.45070 0.00026 0.15947 -0.00386 0.15489 0.60558 D14 2.56561 0.00021 0.17361 0.00117 0.17396 2.73956 D15 -1.70341 0.00035 0.17932 -0.00225 0.17763 -1.52578 D16 -1.10961 -0.00014 -0.05247 -0.04663 -0.09883 -1.20844 D17 3.13396 -0.00015 -0.04570 -0.04189 -0.08765 3.04631 D18 0.99378 -0.00007 -0.05320 -0.04317 -0.09687 0.89690 D19 3.08838 -0.00058 -0.04324 -0.07103 -0.11354 2.97484 D20 1.04877 -0.00058 -0.03647 -0.06630 -0.10236 0.94641 D21 -1.09142 -0.00050 -0.04397 -0.06757 -0.11158 -1.20300 D22 1.03966 -0.00011 -0.04110 -0.06092 -0.10182 0.93785 D23 -0.99995 -0.00012 -0.03432 -0.05618 -0.09064 -1.09059 D24 -3.14014 -0.00004 -0.04183 -0.05746 -0.09986 3.04319 D25 2.62515 0.00032 0.08012 0.02947 0.11112 2.73627 D26 -0.48554 -0.00009 0.06071 0.00850 0.07060 -0.41494 D27 -1.54388 0.00033 0.07836 0.03036 0.10904 -1.43484 D28 1.62862 -0.00009 0.05895 0.00940 0.06852 1.69714 D29 0.49405 0.00007 0.06719 0.02731 0.09533 0.58938 D30 -2.61664 -0.00034 0.04778 0.00634 0.05481 -2.56182 D31 3.06222 0.00073 0.00758 0.04993 0.05865 3.12087 D32 -0.06277 0.00041 0.03799 0.03250 0.07211 0.00935 D33 -0.04653 0.00030 -0.01311 0.02769 0.01559 -0.03094 D34 3.11167 -0.00002 0.01730 0.01027 0.02906 3.14072 D35 0.08534 -0.00098 -0.15576 -0.03542 -0.19046 -0.10512 D36 -2.04350 -0.00023 -0.17406 -0.02954 -0.20297 -2.24647 D37 2.24319 -0.00035 -0.17321 -0.03473 -0.20853 2.03466 D38 -3.04077 -0.00127 -0.12740 -0.05162 -0.17777 3.06464 D39 1.11357 -0.00052 -0.14570 -0.04574 -0.19028 0.92329 D40 -0.88292 -0.00064 -0.14485 -0.05094 -0.19585 -1.07877 Item Value Threshold Converged? Maximum Force 0.005861 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.365508 0.001800 NO RMS Displacement 0.091808 0.001200 NO Predicted change in Energy=-1.168027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659941 -0.717600 -0.153254 2 1 0 1.175873 -0.544013 0.810767 3 1 0 1.159818 -1.593407 -0.606650 4 6 0 -0.824437 -1.040798 0.094607 5 1 0 -1.309243 -1.289905 -0.867503 6 1 0 -0.934894 -1.932837 0.736973 7 6 0 -1.530732 0.167069 0.733120 8 1 0 -1.162086 0.310696 1.769891 9 1 0 -2.615981 -0.024332 0.823106 10 6 0 -1.277357 1.420630 -0.055115 11 1 0 -2.015148 2.208816 0.069128 12 6 0 -0.212810 1.569382 -0.849248 13 1 0 -0.057615 2.479545 -1.427182 14 6 0 0.836852 0.516153 -1.057183 15 1 0 1.840529 0.966622 -0.886418 16 1 0 0.826758 0.205514 -2.120142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107093 0.000000 3 H 1.105660 1.763677 0.000000 4 C 1.539243 2.181953 2.175868 0.000000 5 H 2.171490 3.090104 2.501283 1.105779 0.000000 6 H 2.193810 2.527768 2.511643 1.104793 1.768571 7 C 2.523360 2.799532 3.483291 1.538017 2.175736 8 H 2.841771 2.667677 3.829464 2.178789 3.088597 9 H 3.487916 3.827319 4.331611 2.184844 2.483425 10 C 2.887003 3.260048 3.915154 2.507226 2.829840 11 H 3.971079 4.279102 4.999399 3.460988 3.690072 12 C 2.544875 3.024985 3.456327 2.842181 3.062356 13 H 3.515610 3.958764 4.329475 3.911096 4.011056 14 C 1.539653 2.174425 2.181177 2.551587 2.811325 15 H 2.183557 2.367325 2.663717 3.477670 3.874704 16 H 2.179132 3.045308 2.374385 3.030652 2.892729 6 7 8 9 10 6 H 0.000000 7 C 2.182807 0.000000 8 H 2.480319 1.109695 0.000000 9 H 2.544772 1.105665 1.767047 0.000000 10 C 3.462720 1.502308 2.139133 2.156641 0.000000 11 H 4.332004 2.200972 2.687596 2.432371 1.086742 12 C 3.911910 2.491444 3.057009 3.333454 1.336426 13 H 4.992224 3.490634 4.018089 4.228289 2.119349 14 C 3.515058 2.988729 3.468474 3.968585 2.508406 15 H 4.329577 3.824603 4.062255 4.874929 3.258589 16 H 3.979833 3.701398 4.370231 4.535194 3.188752 11 12 13 14 15 11 H 0.000000 12 C 2.121488 0.000000 13 H 2.478745 1.089261 0.000000 14 C 3.502512 1.501439 2.189036 0.000000 15 H 4.162014 2.140304 2.486827 1.113305 0.000000 16 H 4.108838 2.134481 2.536439 1.107466 1.768923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755153 1.184284 -0.259116 2 1 0 0.696313 1.329920 -1.355010 3 1 0 1.337063 2.041993 0.125852 4 6 0 -0.657801 1.202861 0.351200 5 1 0 -0.580582 1.136667 1.452291 6 1 0 -1.171969 2.156228 0.133732 7 6 0 -1.481582 0.018745 -0.182419 8 1 0 -1.705902 0.173865 -1.258077 9 1 0 -2.462268 -0.028726 0.326007 10 6 0 -0.736769 -1.275643 -0.018885 11 1 0 -1.353275 -2.170170 0.008543 12 6 0 0.595050 -1.333375 0.075772 13 1 0 1.114531 -2.280879 0.213122 14 6 0 1.494847 -0.131880 0.042706 15 1 0 2.292350 -0.297607 -0.716223 16 1 0 2.020348 -0.051244 1.014213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7059506 4.5278783 2.5418395 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3666419078 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998783 0.006211 0.000868 -0.048917 Ang= 5.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.564667044341E-02 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000629152 -0.001107973 0.000579662 2 1 -0.001263895 0.000218303 0.000223556 3 1 0.000117798 0.000406066 -0.000352276 4 6 0.002147955 0.002182570 0.000064947 5 1 -0.000659304 -0.000126081 -0.000386850 6 1 0.001274393 0.000689237 -0.000122741 7 6 0.000836338 0.000077576 -0.000911876 8 1 -0.000040558 0.000399035 0.000318414 9 1 -0.000292329 -0.000305285 -0.000648108 10 6 0.000154807 -0.001377007 0.001294119 11 1 -0.000390485 0.000136801 0.000115654 12 6 0.000308832 -0.000136644 -0.001552810 13 1 0.000457929 0.000464124 0.000683094 14 6 0.000110284 0.000327359 0.001718211 15 1 -0.001565065 -0.001502623 0.000014878 16 1 -0.000567548 -0.000345460 -0.001037875 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182570 RMS 0.000853247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003395657 RMS 0.000648249 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -1.22D-03 DEPred=-1.17D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-01 DXNew= 1.5836D+00 2.2208D+00 Trust test= 1.04D+00 RLast= 7.40D-01 DXMaxT set to 1.58D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00052 0.00349 0.01172 0.01403 0.01838 Eigenvalues --- 0.02973 0.03491 0.04153 0.04365 0.04662 Eigenvalues --- 0.05032 0.05705 0.06260 0.06567 0.08028 Eigenvalues --- 0.08390 0.09271 0.10024 0.10754 0.11668 Eigenvalues --- 0.12075 0.15995 0.16047 0.18570 0.18927 Eigenvalues --- 0.21594 0.25532 0.26671 0.29411 0.30836 Eigenvalues --- 0.31040 0.32504 0.32589 0.32989 0.33051 Eigenvalues --- 0.33247 0.33469 0.35398 0.35539 0.35931 Eigenvalues --- 0.50817 0.56517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-9.27653723D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45112 -0.45112 Iteration 1 RMS(Cart)= 0.12921950 RMS(Int)= 0.06741057 Iteration 2 RMS(Cart)= 0.07726192 RMS(Int)= 0.00718607 Iteration 3 RMS(Cart)= 0.00445318 RMS(Int)= 0.00594666 Iteration 4 RMS(Cart)= 0.00001669 RMS(Int)= 0.00594664 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00594664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09210 -0.00036 -0.00008 0.00070 0.00063 2.09273 R2 2.08939 -0.00012 0.00443 -0.00673 -0.00230 2.08709 R3 2.90875 -0.00340 0.00378 -0.00626 -0.00382 2.90492 R4 2.90952 -0.00142 0.00794 -0.02108 -0.01902 2.89051 R5 2.08962 0.00065 -0.00528 0.00503 -0.00024 2.08938 R6 2.08776 -0.00076 0.00503 -0.00630 -0.00127 2.08649 R7 2.90643 -0.00108 -0.00047 0.00709 0.00858 2.91501 R8 2.09702 0.00034 0.00174 -0.00043 0.00131 2.09833 R9 2.08940 0.00029 -0.00162 0.00267 0.00106 2.09046 R10 2.83895 -0.00143 -0.00233 0.00848 0.01164 2.85059 R11 2.05365 0.00038 0.00000 0.00255 0.00255 2.05619 R12 2.52548 0.00035 -0.00190 0.00465 0.00538 2.53086 R13 2.05841 0.00009 0.00188 -0.00007 0.00181 2.06022 R14 2.83731 -0.00042 0.00060 -0.00239 -0.00432 2.83299 R15 2.10384 -0.00202 -0.00071 -0.00488 -0.00560 2.09825 R16 2.09281 0.00110 0.00011 0.00188 0.00199 2.09479 A1 1.84479 0.00061 -0.00293 0.00654 -0.00083 1.84397 A2 1.91997 -0.00110 0.00760 -0.00204 0.01096 1.93093 A3 1.91315 0.00058 0.00011 0.02509 0.03477 1.94791 A4 1.91988 -0.00029 -0.00075 0.01621 0.02370 1.94358 A5 1.95369 -0.00040 -0.00147 -0.05649 -0.08002 1.87367 A6 1.90710 0.00026 0.00216 0.00073 0.00542 1.91252 A7 1.93861 -0.00113 0.00191 0.00737 0.01360 1.95222 A8 1.92283 0.00079 0.00272 -0.02612 -0.03501 1.88782 A9 1.85476 0.00032 -0.00216 0.00201 -0.00209 1.85267 A10 1.91431 -0.00048 0.00370 0.00277 0.00706 1.92137 A11 1.92496 0.00022 -0.00828 0.01433 0.01235 1.93731 A12 1.91448 0.00016 -0.00606 0.00318 -0.00075 1.91374 A13 1.92686 -0.00024 0.00051 -0.00126 0.00193 1.92879 A14 1.93910 0.00013 0.01371 0.00687 0.01199 1.95108 A15 1.84672 0.00019 -0.00141 -0.00218 -0.00480 1.84193 A16 1.90305 -0.00031 -0.00323 -0.00636 -0.00779 1.89526 A17 1.93124 0.00006 -0.00436 -0.00076 -0.00169 1.92955 A18 2.01606 -0.00005 -0.00355 -0.00705 -0.00580 2.01026 A19 2.14005 -0.00030 0.00636 0.01054 0.00679 2.14684 A20 2.12703 0.00036 -0.00263 -0.00344 -0.00121 2.12583 A21 2.11973 0.00038 -0.00340 0.00575 0.01126 2.13099 A22 2.16650 -0.00088 0.00347 -0.00893 -0.02333 2.14317 A23 1.99660 0.00049 -0.00018 0.00258 0.01095 2.00756 A24 1.98283 0.00074 -0.00915 -0.03636 -0.07241 1.91042 A25 1.91534 -0.00101 0.00382 0.00635 0.02094 1.93628 A26 1.91526 0.00001 0.00054 0.01114 0.01582 1.93108 A27 1.90200 0.00027 0.00933 0.01991 0.03877 1.94078 A28 1.90003 -0.00035 -0.00316 -0.00410 -0.00122 1.89880 A29 1.84308 0.00031 -0.00067 0.00613 0.00245 1.84553 A30 3.76467 0.00032 -0.00369 0.02275 0.02287 3.78754 A31 4.22384 -0.00096 0.00511 -0.02916 -0.03048 4.19336 D1 -3.06438 -0.00015 -0.00007 -0.21780 -0.22130 2.99751 D2 -1.02370 -0.00026 -0.00029 -0.21057 -0.21235 -1.23605 D3 1.11456 -0.00021 -0.00762 -0.20541 -0.21182 0.90274 D4 -1.04304 0.00029 0.00077 -0.19659 -0.19473 -1.23777 D5 0.99763 0.00018 0.00055 -0.18936 -0.18579 0.81185 D6 3.13590 0.00023 -0.00678 -0.18420 -0.18526 2.95064 D7 1.09226 0.00006 -0.00111 -0.19658 -0.19569 0.89657 D8 3.13293 -0.00005 -0.00132 -0.18935 -0.18674 2.94619 D9 -1.01199 0.00000 -0.00866 -0.18419 -0.18622 -1.19820 D10 2.73703 0.00038 0.06847 0.33069 0.39684 3.13387 D11 -1.41217 0.00051 0.07708 0.33577 0.41102 -1.00115 D12 0.60567 0.00031 0.07873 0.35313 0.43586 1.04153 D13 0.60558 0.00012 0.06987 0.32583 0.39126 0.99684 D14 2.73956 0.00024 0.07848 0.33091 0.40544 -3.13818 D15 -1.52578 0.00005 0.08013 0.34827 0.43028 -1.09550 D16 -1.20844 0.00046 -0.04458 -0.05432 -0.10018 -1.30862 D17 3.04631 0.00027 -0.03954 -0.05282 -0.09503 2.95129 D18 0.89690 0.00027 -0.04370 -0.05575 -0.10269 0.79422 D19 2.97484 -0.00005 -0.05122 -0.04055 -0.08949 2.88536 D20 0.94641 -0.00025 -0.04618 -0.03905 -0.08434 0.86207 D21 -1.20300 -0.00025 -0.05034 -0.04198 -0.09200 -1.29500 D22 0.93785 -0.00028 -0.04593 -0.05304 -0.09859 0.83925 D23 -1.09059 -0.00048 -0.04089 -0.05154 -0.09344 -1.18403 D24 3.04319 -0.00048 -0.04505 -0.05447 -0.10110 2.94209 D25 2.73627 0.00019 0.05013 0.13888 0.19051 2.92678 D26 -0.41494 0.00025 0.03185 0.14411 0.17588 -0.23906 D27 -1.43484 0.00028 0.04919 0.14301 0.19201 -1.24283 D28 1.69714 0.00034 0.03091 0.14824 0.17738 1.87452 D29 0.58938 0.00036 0.04300 0.13621 0.18076 0.77014 D30 -2.56182 0.00042 0.02473 0.14144 0.16613 -2.39570 D31 3.12087 0.00047 0.02646 -0.01048 0.01938 3.14025 D32 0.00935 0.00030 0.03253 0.01530 0.05045 0.05980 D33 -0.03094 0.00053 0.00703 -0.00494 0.00378 -0.02716 D34 3.14072 0.00036 0.01311 0.02084 0.03485 -3.10761 D35 -0.10512 -0.00034 -0.08592 -0.25979 -0.34071 -0.44583 D36 -2.24647 0.00024 -0.09156 -0.25767 -0.34486 -2.59133 D37 2.03466 -0.00009 -0.09407 -0.27338 -0.36847 1.66619 D38 3.06464 -0.00051 -0.08020 -0.23571 -0.31172 2.75292 D39 0.92329 0.00008 -0.08584 -0.23359 -0.31588 0.60741 D40 -1.07877 -0.00025 -0.08835 -0.24930 -0.33948 -1.41825 Item Value Threshold Converged? Maximum Force 0.003396 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.768807 0.001800 NO RMS Displacement 0.194368 0.001200 NO Predicted change in Energy=-3.872060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689731 -0.633755 -0.071408 2 1 0 1.070241 -0.243275 0.892505 3 1 0 1.337328 -1.492779 -0.321386 4 6 0 -0.783246 -1.054049 0.057953 5 1 0 -1.187589 -1.299717 -0.941356 6 1 0 -0.898118 -1.966735 0.668606 7 6 0 -1.567351 0.124056 0.671740 8 1 0 -1.345055 0.195313 1.757311 9 1 0 -2.656403 -0.057776 0.603643 10 6 0 -1.207684 1.436095 0.020069 11 1 0 -1.868480 2.267343 0.257377 12 6 0 -0.138769 1.588221 -0.772348 13 1 0 0.106686 2.543476 -1.236915 14 6 0 0.761976 0.450276 -1.148116 15 1 0 1.806956 0.796421 -1.293253 16 1 0 0.439241 0.048421 -2.129525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107425 0.000000 3 H 1.104442 1.762420 0.000000 4 C 1.537220 2.188435 2.198458 0.000000 5 H 2.173625 3.094658 2.607075 1.105651 0.000000 6 H 2.201300 2.625811 2.490369 1.104124 1.766546 7 C 2.494187 2.672183 3.469527 1.542558 2.184818 8 H 2.858657 2.602672 3.790226 2.182740 3.089129 9 H 3.461800 3.742422 4.343363 2.190674 2.467155 10 C 2.809419 2.961481 3.895123 2.526341 2.899898 11 H 3.881870 3.916972 4.975006 3.499878 3.824198 12 C 2.472834 2.754600 3.445982 2.843650 3.077138 13 H 3.434115 3.637148 4.317873 3.925666 4.066035 14 C 1.529590 2.177194 2.188602 2.470892 2.627933 15 H 2.187808 2.530070 2.530912 3.458200 3.672183 16 H 2.182649 3.100953 2.539926 2.737695 2.424005 6 7 8 9 10 6 H 0.000000 7 C 2.195288 0.000000 8 H 2.461602 1.110387 0.000000 9 H 2.596134 1.106225 1.764834 0.000000 10 C 3.477885 1.508469 2.139257 2.161248 0.000000 11 H 4.363270 2.203645 2.610955 2.479294 1.088090 12 C 3.910329 2.504000 3.129616 3.307739 1.339271 13 H 4.998264 3.506987 4.072691 4.217680 2.129289 14 C 3.449397 2.973896 3.598068 3.874544 2.493202 15 H 4.336053 3.962224 4.427465 4.924372 3.349934 16 H 3.698503 3.446624 4.279344 4.130920 3.042820 11 12 13 14 15 11 H 0.000000 12 C 2.124485 0.000000 13 H 2.492075 1.090221 0.000000 14 C 3.492340 1.499154 2.195171 0.000000 15 H 4.251693 2.164287 2.438503 1.110345 0.000000 16 H 3.993305 2.132372 2.670701 1.108517 1.769039 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642234 1.166813 -0.399705 2 1 0 0.493677 1.023843 -1.487768 3 1 0 1.166095 2.133454 -0.294980 4 6 0 -0.707878 1.172098 0.335288 5 1 0 -0.535250 1.166086 1.427363 6 1 0 -1.288798 2.086315 0.121213 7 6 0 -1.488904 -0.090128 -0.084556 8 1 0 -1.887322 0.042030 -1.112542 9 1 0 -2.376063 -0.229725 0.561351 10 6 0 -0.617653 -1.321326 -0.061059 11 1 0 -1.150089 -2.266824 -0.141583 12 6 0 0.717915 -1.268409 0.023231 13 1 0 1.333377 -2.168130 0.040324 14 6 0 1.471432 0.018395 0.177538 15 1 0 2.466440 -0.037797 -0.312019 16 1 0 1.675052 0.186097 1.254211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7685653 4.5657052 2.6077709 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8857579531 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999109 0.012964 -0.003577 -0.040011 Ang= 4.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.422009872753E-02 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001122064 -0.008176201 -0.001248799 2 1 -0.000258061 -0.000431364 -0.000212385 3 1 -0.001326686 -0.000013140 -0.000866759 4 6 -0.000423902 0.001714227 0.005438789 5 1 -0.001114641 -0.000698985 0.000235494 6 1 0.000761643 0.001567775 0.000446518 7 6 0.000278355 0.001012553 -0.001950421 8 1 -0.000005369 0.000098178 -0.000168599 9 1 0.000255022 0.000060595 -0.001201681 10 6 0.000669031 -0.002227272 0.000949536 11 1 0.000172831 -0.000538657 0.000215720 12 6 -0.004619944 0.004072622 -0.003785118 13 1 -0.000386598 -0.000401899 0.001702296 14 6 0.006141719 0.004850441 0.000494894 15 1 -0.001838049 -0.000266765 0.001017784 16 1 0.000572586 -0.000622108 -0.001067269 ------------------------------------------------------------------- Cartesian Forces: Max 0.008176201 RMS 0.002266756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005124384 RMS 0.001176302 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 DE= 1.43D-03 DEPred=-3.87D-04 R=-3.68D+00 Trust test=-3.68D+00 RLast= 1.54D+00 DXMaxT set to 7.92D-01 ITU= -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65533. Iteration 1 RMS(Cart)= 0.11214962 RMS(Int)= 0.01929904 Iteration 2 RMS(Cart)= 0.02139150 RMS(Int)= 0.00130558 Iteration 3 RMS(Cart)= 0.00038731 RMS(Int)= 0.00124995 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00124995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09273 -0.00043 -0.00041 0.00000 -0.00041 2.09232 R2 2.08709 -0.00057 0.00151 0.00000 0.00151 2.08860 R3 2.90492 0.00003 0.00251 0.00000 0.00282 2.90774 R4 2.89051 0.00512 0.01246 0.00000 0.01363 2.90413 R5 2.08938 0.00035 0.00016 0.00000 0.00016 2.08954 R6 2.08649 -0.00113 0.00083 0.00000 0.00083 2.08732 R7 2.91501 -0.00184 -0.00562 0.00000 -0.00597 2.90905 R8 2.09833 -0.00016 -0.00086 0.00000 -0.00086 2.09747 R9 2.09046 -0.00019 -0.00069 0.00000 -0.00069 2.08977 R10 2.85059 -0.00155 -0.00763 0.00000 -0.00875 2.84184 R11 2.05619 -0.00047 -0.00167 0.00000 -0.00167 2.05452 R12 2.53086 -0.00005 -0.00352 0.00000 -0.00410 2.52676 R13 2.06022 -0.00116 -0.00119 0.00000 -0.00119 2.05903 R14 2.83299 0.00411 0.00283 0.00000 0.00330 2.83629 R15 2.09825 -0.00195 0.00367 0.00000 0.00367 2.10191 R16 2.09479 0.00100 -0.00130 0.00000 -0.00130 2.09349 A1 1.84397 0.00012 0.00054 0.00000 0.00152 1.84549 A2 1.93093 -0.00085 -0.00718 0.00000 -0.00847 1.92246 A3 1.94791 0.00044 -0.02278 0.00000 -0.02476 1.92315 A4 1.94358 0.00060 -0.01553 0.00000 -0.01731 1.92627 A5 1.87367 0.00075 0.05244 0.00000 0.05733 1.93100 A6 1.91252 0.00042 -0.00356 0.00000 -0.00403 1.90849 A7 1.95222 -0.00065 -0.00891 0.00000 -0.00989 1.94232 A8 1.88782 0.00100 0.02294 0.00000 0.02538 1.91321 A9 1.85267 0.00028 0.00137 0.00000 0.00179 1.85446 A10 1.92137 -0.00166 -0.00463 0.00000 -0.00482 1.91655 A11 1.93731 0.00054 -0.00809 0.00000 -0.00936 1.92795 A12 1.91374 -0.00007 0.00049 0.00000 0.00008 1.91382 A13 1.92879 -0.00077 -0.00127 0.00000 -0.00181 1.92698 A14 1.95108 0.00125 -0.00786 0.00000 -0.00616 1.94493 A15 1.84193 0.00055 0.00314 0.00000 0.00337 1.84530 A16 1.89526 -0.00073 0.00510 0.00000 0.00482 1.90008 A17 1.92955 -0.00028 0.00111 0.00000 0.00036 1.92990 A18 2.01026 -0.00122 0.00380 0.00000 0.00280 2.01305 A19 2.14684 0.00168 -0.00445 0.00000 -0.00240 2.14444 A20 2.12583 -0.00047 0.00079 0.00000 -0.00023 2.12560 A21 2.13099 -0.00017 -0.00738 0.00000 -0.00919 2.12180 A22 2.14317 -0.00141 0.01529 0.00000 0.01896 2.16214 A23 2.00756 0.00162 -0.00718 0.00000 -0.00895 1.99861 A24 1.91042 -0.00006 0.04745 0.00000 0.05322 1.96364 A25 1.93628 0.00027 -0.01372 0.00000 -0.01591 1.92037 A26 1.93108 -0.00052 -0.01037 0.00000 -0.01139 1.91968 A27 1.94078 0.00092 -0.02541 0.00000 -0.02727 1.91350 A28 1.89880 -0.00065 0.00080 0.00000 -0.00068 1.89812 A29 1.84553 0.00001 -0.00160 0.00000 -0.00090 1.84463 A30 3.78754 0.00072 -0.01499 0.00000 -0.01579 3.77176 A31 4.19336 0.00095 0.01997 0.00000 0.02149 4.21485 D1 2.99751 0.00010 0.14502 0.00000 0.14576 -3.13992 D2 -1.23605 0.00031 0.13916 0.00000 0.13949 -1.09657 D3 0.90274 0.00126 0.13881 0.00000 0.13862 1.04136 D4 -1.23777 -0.00003 0.12761 0.00000 0.12733 -1.11044 D5 0.81185 0.00019 0.12175 0.00000 0.12106 0.93290 D6 2.95064 0.00113 0.12141 0.00000 0.12019 3.07084 D7 0.89657 0.00149 0.12824 0.00000 0.12798 1.02454 D8 2.94619 0.00171 0.12238 0.00000 0.12171 3.06789 D9 -1.19820 0.00265 0.12203 0.00000 0.12084 -1.07736 D10 3.13387 -0.00159 -0.26006 0.00000 -0.25987 2.87400 D11 -1.00115 -0.00028 -0.26936 0.00000 -0.26892 -1.27007 D12 1.04153 -0.00042 -0.28563 0.00000 -0.28644 0.75509 D13 0.99684 -0.00300 -0.25640 0.00000 -0.25601 0.74083 D14 -3.13818 -0.00169 -0.26570 0.00000 -0.26506 2.87995 D15 -1.09550 -0.00183 -0.28198 0.00000 -0.28257 -1.37807 D16 -1.30862 -0.00029 0.06565 0.00000 0.06597 -1.24265 D17 2.95129 -0.00046 0.06228 0.00000 0.06287 3.01416 D18 0.79422 -0.00043 0.06730 0.00000 0.06808 0.86229 D19 2.88536 -0.00043 0.05864 0.00000 0.05818 2.94354 D20 0.86207 -0.00061 0.05527 0.00000 0.05508 0.91716 D21 -1.29500 -0.00058 0.06029 0.00000 0.06029 -1.23471 D22 0.83925 -0.00008 0.06461 0.00000 0.06455 0.90381 D23 -1.18403 -0.00025 0.06124 0.00000 0.06145 -1.12257 D24 2.94209 -0.00022 0.06626 0.00000 0.06666 3.00875 D25 2.92678 0.00008 -0.12485 0.00000 -0.12518 2.80160 D26 -0.23906 -0.00043 -0.11526 0.00000 -0.11531 -0.35436 D27 -1.24283 0.00031 -0.12583 0.00000 -0.12577 -1.36860 D28 1.87452 -0.00021 -0.11624 0.00000 -0.11590 1.75862 D29 0.77014 0.00039 -0.11846 0.00000 -0.11873 0.65141 D30 -2.39570 -0.00012 -0.10887 0.00000 -0.10886 -2.50456 D31 3.14025 0.00126 -0.01270 0.00000 -0.01331 3.12695 D32 0.05980 0.00033 -0.03306 0.00000 -0.03358 0.02621 D33 -0.02716 0.00071 -0.00248 0.00000 -0.00277 -0.02993 D34 -3.10761 -0.00022 -0.02284 0.00000 -0.02305 -3.13066 D35 -0.44583 0.00157 0.22328 0.00000 0.22259 -0.22324 D36 -2.59133 0.00065 0.22600 0.00000 0.22511 -2.36622 D37 1.66619 0.00050 0.24147 0.00000 0.24173 1.90792 D38 2.75292 0.00075 0.20428 0.00000 0.20370 2.95661 D39 0.60741 -0.00017 0.20701 0.00000 0.20622 0.81363 D40 -1.41825 -0.00032 0.22248 0.00000 0.22283 -1.19542 Item Value Threshold Converged? Maximum Force 0.005124 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.503527 0.001800 NO RMS Displacement 0.128586 0.001200 NO Predicted change in Energy=-9.312266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671173 -0.691954 -0.124881 2 1 0 1.143015 -0.442567 0.845212 3 1 0 1.222437 -1.569230 -0.509654 4 6 0 -0.811871 -1.045808 0.082483 5 1 0 -1.269164 -1.294011 -0.893185 6 1 0 -0.925107 -1.944551 0.714541 7 6 0 -1.545659 0.151557 0.713061 8 1 0 -1.227074 0.270315 1.769637 9 1 0 -2.634543 -0.038298 0.747827 10 6 0 -1.254978 1.426976 -0.028787 11 1 0 -1.967094 2.232313 0.133513 12 6 0 -0.189311 1.578278 -0.822076 13 1 0 -0.006295 2.507727 -1.360443 14 6 0 0.814932 0.495455 -1.089841 15 1 0 1.843020 0.915264 -1.026798 16 1 0 0.695986 0.150069 -2.135711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107208 0.000000 3 H 1.105240 1.763899 0.000000 4 C 1.538712 2.183400 2.182431 0.000000 5 H 2.172021 3.092828 2.535926 1.105735 0.000000 6 H 2.195846 2.559328 2.500293 1.104563 1.768151 7 C 2.515552 2.756703 3.481163 1.539401 2.178564 8 H 2.849298 2.641984 3.818271 2.179693 3.088609 9 H 3.480898 3.800376 4.336047 2.186296 2.476690 10 C 2.865162 3.163769 3.917405 2.514634 2.855023 11 H 3.946968 4.163445 5.003848 3.476092 3.738472 12 C 2.525958 2.939176 3.463732 2.844579 3.069394 13 H 3.496217 3.858764 4.342258 3.919005 4.033161 14 C 1.536800 2.175305 2.183025 2.529096 2.753965 15 H 2.183994 2.416223 2.612522 3.482062 3.818958 16 H 2.180150 3.071962 2.424293 2.936688 2.736979 6 7 8 9 10 6 H 0.000000 7 C 2.186036 0.000000 8 H 2.471850 1.109933 0.000000 9 H 2.560679 1.105858 1.766439 0.000000 10 C 3.468219 1.503838 2.138451 2.157165 0.000000 11 H 4.343906 2.200688 2.659693 2.445106 1.087207 12 C 3.913171 2.496369 3.082968 3.325218 1.337103 13 H 4.997255 3.495798 4.036547 4.223120 2.121447 14 C 3.498165 2.990170 3.520950 3.944718 2.505613 15 H 4.344345 3.885036 4.202557 4.909903 3.294763 16 H 3.890926 3.624979 4.354808 4.409387 3.142591 11 12 13 14 15 11 H 0.000000 12 C 2.121656 0.000000 13 H 2.480421 1.089592 0.000000 14 C 3.500420 1.500903 2.190178 0.000000 15 H 4.194986 2.147526 2.463173 1.112285 0.000000 16 H 4.071500 2.132878 2.579301 1.107828 1.769434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716006 1.184421 -0.306331 2 1 0 0.620300 1.234102 -1.408275 3 1 0 1.279856 2.088723 -0.013302 4 6 0 -0.676845 1.191992 0.347537 5 1 0 -0.565848 1.143792 1.446630 6 1 0 -1.215830 2.131764 0.132175 7 6 0 -1.487322 -0.019101 -0.148583 8 1 0 -1.772876 0.132452 -1.210394 9 1 0 -2.438824 -0.100890 0.408979 10 6 0 -0.696826 -1.293338 -0.034719 11 1 0 -1.284484 -2.207979 -0.045136 12 6 0 0.637013 -1.314121 0.056317 13 1 0 1.187779 -2.249428 0.151548 14 6 0 1.492793 -0.081513 0.088342 15 1 0 2.368124 -0.216635 -0.584500 16 1 0 1.912888 0.034062 1.106893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7233439 4.5352996 2.5562051 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4869444972 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.003761 -0.001377 -0.013832 Ang= 1.65 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999612 -0.009252 0.002072 0.026207 Ang= -3.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.591191039476E-02 A.U. after 11 cycles NFock= 10 Conv=0.19D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000359000 -0.002562996 0.000062088 2 1 -0.001005103 0.000092750 0.000021290 3 1 -0.000251923 0.000341906 -0.000491870 4 6 0.001541209 0.002276612 0.001198782 5 1 -0.000718974 -0.000216106 -0.000221255 6 1 0.001141149 0.000918827 0.000036079 7 6 0.000850544 0.000209007 -0.001227666 8 1 -0.000051734 0.000308036 0.000207831 9 1 -0.000169429 -0.000230325 -0.000822646 10 6 0.000308075 -0.001712505 0.001169840 11 1 -0.000254681 0.000003247 0.000171908 12 6 -0.000817166 0.000803415 -0.002004296 13 1 0.000249019 0.000239746 0.000950324 14 6 0.001478994 0.001209740 0.001607714 15 1 -0.001621381 -0.001197980 0.000308852 16 1 -0.000319600 -0.000483377 -0.000966974 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562996 RMS 0.000974487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002696606 RMS 0.000587405 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 16 ITU= 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00415 0.01159 0.01427 0.01834 Eigenvalues --- 0.03008 0.03501 0.04241 0.04376 0.04745 Eigenvalues --- 0.05058 0.05694 0.06178 0.06577 0.07948 Eigenvalues --- 0.08352 0.09321 0.09912 0.10604 0.11624 Eigenvalues --- 0.11976 0.15992 0.16052 0.18236 0.18671 Eigenvalues --- 0.21567 0.25452 0.26604 0.29486 0.30892 Eigenvalues --- 0.31068 0.32557 0.32613 0.32990 0.33074 Eigenvalues --- 0.33205 0.33603 0.35382 0.35549 0.35895 Eigenvalues --- 0.49642 0.56482 RFO step: Lambda=-3.63712237D-04 EMin= 1.33009255D-03 Quartic linear search produced a step of -0.00831. Iteration 1 RMS(Cart)= 0.03266344 RMS(Int)= 0.00055467 Iteration 2 RMS(Cart)= 0.00067014 RMS(Int)= 0.00011826 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09232 -0.00039 0.00000 0.00032 0.00032 2.09264 R2 2.08860 -0.00023 0.00001 0.00029 0.00029 2.08889 R3 2.90774 -0.00270 0.00001 -0.00204 -0.00208 2.90567 R4 2.90413 -0.00015 0.00004 0.00264 0.00270 2.90683 R5 2.08954 0.00054 0.00000 0.00037 0.00038 2.08991 R6 2.08732 -0.00084 0.00000 0.00129 0.00130 2.08862 R7 2.90905 -0.00151 -0.00002 -0.00079 -0.00090 2.90814 R8 2.09747 0.00022 0.00000 0.00200 0.00200 2.09947 R9 2.08977 0.00018 0.00000 0.00069 0.00069 2.09046 R10 2.84184 -0.00163 -0.00002 -0.00445 -0.00450 2.83734 R11 2.05452 0.00019 -0.00001 0.00084 0.00083 2.05536 R12 2.52676 0.00014 -0.00001 -0.00091 -0.00087 2.52589 R13 2.05903 -0.00022 -0.00001 0.00004 0.00004 2.05907 R14 2.83629 0.00064 0.00001 0.00022 0.00032 2.83661 R15 2.10191 -0.00193 0.00002 -0.00807 -0.00805 2.09386 R16 2.09349 0.00110 -0.00001 0.00355 0.00354 2.09703 A1 1.84549 0.00048 -0.00001 0.00638 0.00633 1.85182 A2 1.92246 -0.00090 -0.00002 -0.00568 -0.00563 1.91683 A3 1.92315 0.00053 -0.00008 0.00204 0.00209 1.92524 A4 1.92627 -0.00009 -0.00005 -0.00285 -0.00279 1.92348 A5 1.93100 -0.00026 0.00019 0.00329 0.00318 1.93418 A6 1.90849 0.00027 -0.00001 0.00536 0.00542 1.91391 A7 1.94232 -0.00100 -0.00003 -0.01201 -0.01185 1.93048 A8 1.91321 0.00087 0.00008 0.01505 0.01466 1.92787 A9 1.85446 0.00033 0.00000 0.00003 -0.00004 1.85442 A10 1.91655 -0.00071 -0.00002 -0.00268 -0.00272 1.91383 A11 1.92795 0.00021 -0.00002 -0.00618 -0.00599 1.92197 A12 1.91382 0.00011 0.00001 -0.00056 -0.00044 1.91338 A13 1.92698 -0.00036 0.00000 -0.00523 -0.00506 1.92192 A14 1.94493 0.00036 -0.00005 0.01334 0.01280 1.95773 A15 1.84530 0.00028 0.00001 0.00174 0.00167 1.84697 A16 1.90008 -0.00037 0.00002 -0.00466 -0.00452 1.89555 A17 1.92990 -0.00002 0.00001 -0.00530 -0.00510 1.92480 A18 2.01305 -0.00031 0.00003 -0.00464 -0.00445 2.00861 A19 2.14444 0.00013 -0.00004 0.00577 0.00540 2.14983 A20 2.12560 0.00019 0.00001 -0.00119 -0.00101 2.12459 A21 2.12180 0.00023 -0.00002 -0.00014 -0.00007 2.12173 A22 2.16214 -0.00102 0.00004 -0.00382 -0.00403 2.15810 A23 1.99861 0.00079 -0.00002 0.00439 0.00446 2.00307 A24 1.96364 0.00043 0.00016 0.00108 0.00100 1.96464 A25 1.92037 -0.00073 -0.00004 -0.00444 -0.00442 1.91595 A26 1.91968 -0.00009 -0.00004 -0.00248 -0.00246 1.91723 A27 1.91350 0.00041 -0.00010 0.00736 0.00735 1.92086 A28 1.89812 -0.00027 0.00002 -0.00379 -0.00372 1.89440 A29 1.84463 0.00023 -0.00001 0.00238 0.00235 1.84697 A30 3.77176 0.00039 -0.00006 0.00354 0.00353 3.77529 A31 4.21485 -0.00055 0.00007 0.00161 0.00160 4.21645 D1 -3.13992 -0.00012 0.00063 0.03498 0.03557 -3.10435 D2 -1.09657 -0.00014 0.00061 0.03119 0.03181 -1.06476 D3 1.04136 0.00005 0.00061 0.02567 0.02628 1.06764 D4 -1.11044 0.00025 0.00056 0.04060 0.04117 -1.06928 D5 0.93290 0.00022 0.00054 0.03681 0.03741 0.97031 D6 3.07084 0.00041 0.00054 0.03129 0.03188 3.10271 D7 1.02454 0.00032 0.00056 0.04060 0.04121 1.06575 D8 3.06789 0.00029 0.00054 0.03681 0.03745 3.10534 D9 -1.07736 0.00049 0.00054 0.03129 0.03191 -1.04545 D10 2.87400 -0.00002 -0.00114 0.02028 0.01912 2.89312 D11 -1.27007 0.00028 -0.00118 0.02728 0.02608 -1.24399 D12 0.75509 0.00009 -0.00124 0.02614 0.02493 0.78003 D13 0.74083 -0.00046 -0.00112 0.01741 0.01623 0.75707 D14 2.87995 -0.00015 -0.00117 0.02441 0.02319 2.90314 D15 -1.37807 -0.00034 -0.00123 0.02327 0.02204 -1.35603 D16 -1.24265 0.00029 0.00028 -0.05718 -0.05690 -1.29955 D17 3.01416 0.00010 0.00027 -0.05593 -0.05575 2.95841 D18 0.86229 0.00013 0.00029 -0.05476 -0.05455 0.80775 D19 2.94354 -0.00014 0.00026 -0.07150 -0.07115 2.87239 D20 0.91716 -0.00033 0.00024 -0.07025 -0.07000 0.84716 D21 -1.23471 -0.00031 0.00026 -0.06908 -0.06879 -1.30350 D22 0.90381 -0.00024 0.00028 -0.06626 -0.06597 0.83784 D23 -1.12257 -0.00043 0.00027 -0.06501 -0.06481 -1.18739 D24 3.00875 -0.00040 0.00029 -0.06384 -0.06361 2.94514 D25 2.80160 0.00015 -0.00054 0.04023 0.03972 2.84132 D26 -0.35436 0.00011 -0.00050 0.03628 0.03582 -0.31854 D27 -1.36860 0.00027 -0.00055 0.04492 0.04431 -1.32429 D28 1.75862 0.00023 -0.00051 0.04097 0.04040 1.79903 D29 0.65141 0.00037 -0.00052 0.04134 0.04088 0.69228 D30 -2.50456 0.00034 -0.00048 0.03739 0.03697 -2.46758 D31 3.12695 0.00057 -0.00005 0.02841 0.02836 -3.12788 D32 0.02621 0.00027 -0.00014 0.01479 0.01467 0.04089 D33 -0.02993 0.00052 -0.00001 0.02419 0.02418 -0.00574 D34 -3.13066 0.00023 -0.00010 0.01057 0.01050 -3.12016 D35 -0.22324 -0.00003 0.00098 -0.04234 -0.04134 -0.26458 D36 -2.36622 0.00030 0.00100 -0.04270 -0.04168 -2.40791 D37 1.90792 -0.00005 0.00105 -0.04743 -0.04640 1.86151 D38 2.95661 -0.00030 0.00090 -0.05502 -0.05410 2.90251 D39 0.81363 0.00003 0.00091 -0.05537 -0.05445 0.75918 D40 -1.19542 -0.00032 0.00097 -0.06011 -0.05917 -1.25458 Item Value Threshold Converged? Maximum Force 0.002697 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.124438 0.001800 NO RMS Displacement 0.032625 0.001200 NO Predicted change in Energy=-1.978760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676588 -0.691815 -0.131735 2 1 0 1.154723 -0.435309 0.833603 3 1 0 1.226751 -1.566937 -0.523372 4 6 0 -0.801314 -1.049216 0.097001 5 1 0 -1.266173 -1.341931 -0.862849 6 1 0 -0.890801 -1.925918 0.764055 7 6 0 -1.558493 0.149992 0.694382 8 1 0 -1.284132 0.269157 1.764349 9 1 0 -2.647636 -0.043241 0.681977 10 6 0 -1.248911 1.430948 -0.025116 11 1 0 -1.954515 2.240035 0.149472 12 6 0 -0.177764 1.589213 -0.808834 13 1 0 0.028390 2.535111 -1.308866 14 6 0 0.808303 0.495696 -1.100561 15 1 0 1.840963 0.895774 -1.065002 16 1 0 0.653487 0.149974 -2.143608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107378 0.000000 3 H 1.105395 1.768375 0.000000 4 C 1.537612 2.178427 2.183105 0.000000 5 H 2.175201 3.092030 2.525974 1.105933 0.000000 6 H 2.186815 2.531979 2.504069 1.105249 1.768831 7 C 2.527191 2.779118 3.491182 1.538922 2.176293 8 H 2.891889 2.703807 3.861274 2.179740 3.081898 9 H 3.483280 3.825525 4.334212 2.182450 2.445715 10 C 2.867933 3.161926 3.919755 2.523186 2.896714 11 H 3.949370 4.158469 5.006616 3.485943 3.785378 12 C 2.528135 2.927765 3.466328 2.858436 3.127164 13 H 3.495547 3.831735 4.345097 3.938562 4.111724 14 C 1.538231 2.174343 2.182361 2.532148 2.781516 15 H 2.178806 2.418142 2.595297 3.480642 3.834382 16 H 2.181003 3.075318 2.429316 2.928282 2.747948 6 7 8 9 10 6 H 0.000000 7 C 2.181758 0.000000 8 H 2.444106 1.110992 0.000000 9 H 2.576370 1.106221 1.768690 0.000000 10 C 3.466928 1.501455 2.133819 2.151661 0.000000 11 H 4.343313 2.195915 2.634691 2.444857 1.087648 12 C 3.916446 2.497484 3.096428 3.314768 1.336644 13 H 5.004268 3.495711 4.037562 4.215741 2.121011 14 C 3.496850 2.990494 3.554899 3.925737 2.502681 15 H 4.332428 3.899734 4.261935 4.907261 3.303801 16 H 3.892128 3.598200 4.363565 4.349561 3.122183 11 12 13 14 15 11 H 0.000000 12 C 2.121028 0.000000 13 H 2.479059 1.089612 0.000000 14 C 3.498352 1.501071 2.193369 0.000000 15 H 4.205667 2.149823 2.456078 1.108023 0.000000 16 H 4.053178 2.131669 2.603156 1.109702 1.769098 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716100 1.187967 -0.307114 2 1 0 0.631324 1.225457 -1.410606 3 1 0 1.276857 2.093631 -0.011781 4 6 0 -0.685845 1.198759 0.324300 5 1 0 -0.597397 1.200035 1.426690 6 1 0 -1.226089 2.124979 0.056294 7 6 0 -1.489469 -0.032876 -0.129070 8 1 0 -1.817554 0.102406 -1.181857 9 1 0 -2.417156 -0.122350 0.466847 10 6 0 -0.687078 -1.298542 -0.036191 11 1 0 -1.269877 -2.216617 -0.057676 12 6 0 0.646974 -1.314507 0.045467 13 1 0 1.203999 -2.249438 0.099142 14 6 0 1.491567 -0.075009 0.104827 15 1 0 2.385313 -0.192964 -0.539393 16 1 0 1.877081 0.040108 1.139025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7100715 4.5373424 2.5454044 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4221023040 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002001 0.000887 -0.002860 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.613492661770E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000900590 -0.000493391 -0.000089427 2 1 -0.000580752 -0.000094209 -0.000087824 3 1 -0.000430806 0.000385514 -0.000112149 4 6 0.001032696 0.001214698 0.000850103 5 1 -0.000120185 0.000034063 -0.000320134 6 1 0.000539237 0.000531972 -0.000185865 7 6 0.001043804 -0.000416202 -0.000228385 8 1 -0.000117020 0.000120797 -0.000112191 9 1 -0.000314185 -0.000382551 -0.000445024 10 6 0.000149152 -0.000758651 0.000639325 11 1 -0.000115345 0.000231198 0.000230220 12 6 0.000280096 0.000589299 -0.001226801 13 1 -0.000028695 -0.000298126 0.000257413 14 6 -0.000205454 -0.000370366 0.000927506 15 1 -0.000097819 -0.000076277 0.000215476 16 1 -0.000134132 -0.000217768 -0.000312243 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226801 RMS 0.000500634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002179339 RMS 0.000355395 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -2.23D-04 DEPred=-1.98D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 1.3316D+00 8.3811D-01 Trust test= 1.13D+00 RLast= 2.79D-01 DXMaxT set to 8.38D-01 ITU= 1 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00132 0.00379 0.01178 0.01396 0.01847 Eigenvalues --- 0.03002 0.03522 0.04246 0.04361 0.04746 Eigenvalues --- 0.05007 0.05635 0.06168 0.06574 0.08075 Eigenvalues --- 0.08464 0.09444 0.09922 0.10554 0.11482 Eigenvalues --- 0.11992 0.15992 0.16039 0.18308 0.18805 Eigenvalues --- 0.21394 0.25254 0.26707 0.28738 0.30857 Eigenvalues --- 0.31392 0.32575 0.32659 0.32802 0.32996 Eigenvalues --- 0.33229 0.33710 0.35140 0.35548 0.35905 Eigenvalues --- 0.46543 0.56489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-2.10110107D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31985 -0.31985 Iteration 1 RMS(Cart)= 0.01451198 RMS(Int)= 0.00012988 Iteration 2 RMS(Cart)= 0.00013947 RMS(Int)= 0.00006423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09264 -0.00035 0.00010 -0.00066 -0.00055 2.09209 R2 2.08889 -0.00048 0.00009 -0.00123 -0.00114 2.08776 R3 2.90567 -0.00218 -0.00066 -0.00567 -0.00635 2.89932 R4 2.90683 -0.00076 0.00087 -0.00148 -0.00060 2.90624 R5 2.08991 0.00032 0.00012 0.00113 0.00125 2.09116 R6 2.08862 -0.00058 0.00041 -0.00120 -0.00079 2.08783 R7 2.90814 -0.00128 -0.00029 -0.00309 -0.00343 2.90471 R8 2.09947 -0.00012 0.00064 -0.00083 -0.00019 2.09928 R9 2.09046 0.00038 0.00022 0.00134 0.00156 2.09202 R10 2.83734 -0.00040 -0.00144 0.00040 -0.00106 2.83628 R11 2.05536 0.00028 0.00027 0.00077 0.00103 2.05639 R12 2.52589 0.00035 -0.00028 0.00081 0.00056 2.52645 R13 2.05907 -0.00038 0.00001 -0.00141 -0.00140 2.05767 R14 2.83661 -0.00020 0.00010 -0.00051 -0.00036 2.83625 R15 2.09386 -0.00011 -0.00258 0.00173 -0.00085 2.09301 R16 2.09703 0.00038 0.00113 0.00060 0.00173 2.09877 A1 1.85182 0.00029 0.00202 0.00148 0.00348 1.85530 A2 1.91683 -0.00052 -0.00180 -0.00114 -0.00290 1.91392 A3 1.92524 0.00002 0.00067 -0.00072 0.00001 1.92525 A4 1.92348 -0.00020 -0.00089 -0.00116 -0.00199 1.92148 A5 1.93418 0.00019 0.00102 -0.00052 0.00035 1.93453 A6 1.91391 -0.00006 0.00173 -0.00184 -0.00006 1.91384 A7 1.93048 -0.00043 -0.00379 -0.00087 -0.00457 1.92591 A8 1.92787 0.00038 0.00469 0.00132 0.00577 1.93364 A9 1.85442 0.00020 -0.00001 0.00141 0.00136 1.85577 A10 1.91383 -0.00016 -0.00087 -0.00110 -0.00197 1.91186 A11 1.92197 0.00006 -0.00191 0.00105 -0.00075 1.92122 A12 1.91338 0.00007 -0.00014 0.00170 0.00163 1.91501 A13 1.92192 -0.00029 -0.00162 -0.00393 -0.00545 1.91647 A14 1.95773 0.00007 0.00409 0.00071 0.00453 1.96225 A15 1.84697 0.00014 0.00053 0.00130 0.00180 1.84877 A16 1.89555 -0.00011 -0.00145 0.00042 -0.00097 1.89459 A17 1.92480 0.00013 -0.00163 -0.00009 -0.00162 1.92318 A18 2.00861 -0.00003 -0.00142 -0.00066 -0.00199 2.00662 A19 2.14983 -0.00008 0.00173 0.00108 0.00261 2.15245 A20 2.12459 0.00011 -0.00032 -0.00037 -0.00060 2.12400 A21 2.12173 0.00032 -0.00002 0.00132 0.00134 2.12307 A22 2.15810 -0.00067 -0.00129 -0.00224 -0.00367 2.15444 A23 2.00307 0.00034 0.00143 0.00101 0.00248 2.00555 A24 1.96464 0.00024 0.00032 -0.00073 -0.00054 1.96410 A25 1.91595 -0.00014 -0.00141 0.00042 -0.00095 1.91499 A26 1.91723 -0.00017 -0.00079 -0.00045 -0.00121 1.91602 A27 1.92086 -0.00003 0.00235 -0.00133 0.00106 1.92191 A28 1.89440 -0.00004 -0.00119 0.00110 -0.00005 1.89435 A29 1.84697 0.00014 0.00075 0.00111 0.00185 1.84882 A30 3.77529 0.00009 0.00113 0.00032 0.00149 3.77678 A31 4.21645 -0.00032 0.00051 -0.00281 -0.00233 4.21412 D1 -3.10435 0.00003 0.01138 -0.00301 0.00834 -3.09601 D2 -1.06476 -0.00003 0.01017 -0.00292 0.00727 -1.05749 D3 1.06764 0.00002 0.00840 -0.00129 0.00713 1.07477 D4 -1.06928 0.00008 0.01317 -0.00231 0.01086 -1.05841 D5 0.97031 0.00003 0.01196 -0.00221 0.00979 0.98010 D6 3.10271 0.00007 0.01020 -0.00058 0.00965 3.11236 D7 1.06575 -0.00003 0.01318 -0.00462 0.00858 1.07433 D8 3.10534 -0.00008 0.01198 -0.00453 0.00751 3.11284 D9 -1.04545 -0.00004 0.01021 -0.00290 0.00737 -1.03808 D10 2.89312 -0.00003 0.00612 0.00445 0.01057 2.90369 D11 -1.24399 0.00000 0.00834 0.00252 0.01086 -1.23313 D12 0.78003 -0.00001 0.00797 0.00385 0.01184 0.79187 D13 0.75707 -0.00005 0.00519 0.00650 0.01168 0.76875 D14 2.90314 -0.00002 0.00742 0.00458 0.01198 2.91512 D15 -1.35603 -0.00003 0.00705 0.00590 0.01296 -1.34307 D16 -1.29955 0.00010 -0.01820 -0.00937 -0.02758 -1.32713 D17 2.95841 0.00006 -0.01783 -0.00968 -0.02756 2.93085 D18 0.80775 0.00005 -0.01745 -0.00721 -0.02469 0.78306 D19 2.87239 0.00004 -0.02276 -0.00721 -0.02992 2.84247 D20 0.84716 0.00000 -0.02239 -0.00751 -0.02990 0.81726 D21 -1.30350 -0.00001 -0.02200 -0.00504 -0.02703 -1.33052 D22 0.83784 -0.00015 -0.02110 -0.00888 -0.02997 0.80787 D23 -1.18739 -0.00019 -0.02073 -0.00918 -0.02995 -1.21734 D24 2.94514 -0.00019 -0.02035 -0.00671 -0.02708 2.91806 D25 2.84132 0.00008 0.01271 0.01119 0.02392 2.86524 D26 -0.31854 0.00010 0.01146 0.01435 0.02582 -0.29272 D27 -1.32429 0.00014 0.01417 0.01408 0.02822 -1.29607 D28 1.79903 0.00016 0.01292 0.01723 0.03013 1.82916 D29 0.69228 0.00031 0.01307 0.01583 0.02894 0.72122 D30 -2.46758 0.00034 0.01183 0.01899 0.03085 -2.43674 D31 -3.12788 0.00009 0.00907 -0.00582 0.00326 -3.12461 D32 0.04089 0.00001 0.00469 -0.01037 -0.00566 0.03523 D33 -0.00574 0.00012 0.00774 -0.00246 0.00528 -0.00046 D34 -3.12016 0.00004 0.00336 -0.00701 -0.00364 -3.12380 D35 -0.26458 0.00011 -0.01322 -0.00023 -0.01344 -0.27802 D36 -2.40791 0.00014 -0.01333 0.00071 -0.01260 -2.42051 D37 1.86151 0.00002 -0.01484 -0.00051 -0.01536 1.84616 D38 2.90251 0.00004 -0.01731 -0.00451 -0.02180 2.88071 D39 0.75918 0.00007 -0.01742 -0.00356 -0.02097 0.73822 D40 -1.25458 -0.00006 -0.01892 -0.00479 -0.02372 -1.27831 Item Value Threshold Converged? Maximum Force 0.002179 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.064378 0.001800 NO RMS Displacement 0.014512 0.001200 NO Predicted change in Energy=-3.776844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677584 -0.689401 -0.132017 2 1 0 1.155342 -0.427719 0.831781 3 1 0 1.227863 -1.563713 -0.523604 4 6 0 -0.795390 -1.048761 0.102797 5 1 0 -1.260627 -1.355611 -0.853209 6 1 0 -0.875498 -1.917828 0.780261 7 6 0 -1.562545 0.148235 0.687061 8 1 0 -1.312344 0.264750 1.763122 9 1 0 -2.651228 -0.048718 0.647910 10 6 0 -1.242863 1.433301 -0.019401 11 1 0 -1.942370 2.245940 0.166282 12 6 0 -0.173570 1.592802 -0.805897 13 1 0 0.040585 2.542738 -1.293141 14 6 0 0.803487 0.493832 -1.106331 15 1 0 1.838436 0.887669 -1.084241 16 1 0 0.632603 0.144018 -2.146477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107085 0.000000 3 H 1.104793 1.769974 0.000000 4 C 1.534252 2.173124 2.179702 0.000000 5 H 2.172698 3.088217 2.518834 1.106594 0.000000 6 H 2.180217 2.519403 2.499917 1.104831 1.769926 7 C 2.527983 2.782010 3.490394 1.537105 2.173739 8 H 2.908912 2.726974 3.876215 2.179273 3.077894 9 H 3.478469 3.829808 4.326083 2.177469 2.427983 10 C 2.864727 3.152665 3.916733 2.525034 2.910942 11 H 3.945804 4.145740 5.003976 3.489219 3.804643 12 C 2.527257 2.920703 3.465154 2.861860 3.142781 13 H 3.492949 3.818585 4.343357 3.942887 4.133257 14 C 1.537914 2.174704 2.180173 2.529425 2.782997 15 H 2.177489 2.422397 2.587738 3.477911 3.832737 16 H 2.180519 3.077363 2.429897 2.919096 2.739662 6 7 8 9 10 6 H 0.000000 7 C 2.179297 0.000000 8 H 2.433207 1.110893 0.000000 9 H 2.581532 1.107047 1.770471 0.000000 10 C 3.464749 1.500893 2.132539 2.150621 0.000000 11 H 4.341907 2.194503 2.621439 2.449469 1.088196 12 C 3.915754 2.498990 3.108116 3.308614 1.336939 13 H 5.003484 3.496408 4.044797 4.210603 2.121439 14 C 3.492037 2.988946 3.572531 3.912387 2.500314 15 H 4.325809 3.905246 4.292193 4.902474 3.305451 16 H 3.884762 3.584359 4.368336 4.316166 3.115137 11 12 13 14 15 11 H 0.000000 12 C 2.121408 0.000000 13 H 2.479942 1.088874 0.000000 14 C 3.497021 1.500879 2.194295 0.000000 15 H 4.207517 2.150083 2.452582 1.107573 0.000000 16 H 4.049372 2.132146 2.613909 1.110619 1.770705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703308 1.193306 -0.310413 2 1 0 0.618566 1.222194 -1.413871 3 1 0 1.254446 2.104990 -0.017756 4 6 0 -0.697655 1.194150 0.315071 5 1 0 -0.612738 1.212776 1.418245 6 1 0 -1.245006 2.110602 0.030158 7 6 0 -1.489547 -0.049809 -0.118709 8 1 0 -1.843582 0.076858 -1.164031 9 1 0 -2.401527 -0.148839 0.500999 10 6 0 -0.671249 -1.305578 -0.040539 11 1 0 -1.244328 -2.230084 -0.072767 12 6 0 0.663069 -1.308785 0.043066 13 1 0 1.230723 -2.237139 0.082748 14 6 0 1.490449 -0.058468 0.112254 15 1 0 2.393295 -0.163608 -0.520622 16 1 0 1.859904 0.063352 1.152513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7106348 4.5434285 2.5456332 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4502905037 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000880 -0.000162 -0.005467 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.617829646635E-02 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292284 0.000271231 -0.000282881 2 1 -0.000059522 0.000006056 -0.000025570 3 1 -0.000045598 0.000041757 -0.000029515 4 6 -0.000160388 -0.000064108 0.000240451 5 1 -0.000068440 -0.000084219 -0.000206148 6 1 0.000091950 0.000022995 -0.000025704 7 6 0.000293391 0.000061604 0.000220076 8 1 -0.000122128 0.000064439 -0.000055863 9 1 -0.000250986 -0.000046260 -0.000139886 10 6 0.000025544 -0.000154223 0.000035347 11 1 0.000032437 0.000135657 0.000160513 12 6 0.000131387 0.000207179 -0.000166150 13 1 -0.000103134 -0.000187708 -0.000049723 14 6 -0.000133233 -0.000335120 0.000231736 15 1 0.000046469 0.000053831 0.000072824 16 1 0.000029967 0.000006888 0.000020495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335120 RMS 0.000147707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367673 RMS 0.000073498 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -4.34D-05 DEPred=-3.78D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.4095D+00 3.7694D-01 Trust test= 1.15D+00 RLast= 1.26D-01 DXMaxT set to 8.38D-01 ITU= 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00130 0.00332 0.01109 0.01382 0.01877 Eigenvalues --- 0.03005 0.03511 0.04240 0.04359 0.04754 Eigenvalues --- 0.05000 0.05608 0.06182 0.06584 0.08131 Eigenvalues --- 0.08502 0.09503 0.09896 0.10625 0.11406 Eigenvalues --- 0.11996 0.15993 0.16054 0.18339 0.18901 Eigenvalues --- 0.21284 0.25528 0.26715 0.29682 0.30881 Eigenvalues --- 0.31254 0.32492 0.32585 0.32715 0.33006 Eigenvalues --- 0.33314 0.33735 0.35305 0.35546 0.36473 Eigenvalues --- 0.47221 0.56564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-1.40204588D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16916 -0.15829 -0.01087 Iteration 1 RMS(Cart)= 0.00391979 RMS(Int)= 0.00001359 Iteration 2 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000880 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09209 -0.00005 -0.00009 -0.00007 -0.00016 2.09192 R2 2.08776 -0.00005 -0.00019 -0.00012 -0.00031 2.08744 R3 2.89932 0.00018 -0.00110 0.00162 0.00052 2.89983 R4 2.90624 -0.00037 -0.00007 -0.00144 -0.00151 2.90473 R5 2.09116 0.00023 0.00022 0.00083 0.00104 2.09220 R6 2.08783 -0.00004 -0.00012 -0.00028 -0.00040 2.08742 R7 2.90471 0.00010 -0.00059 0.00075 0.00016 2.90486 R8 2.09928 -0.00007 -0.00001 -0.00029 -0.00030 2.09899 R9 2.09202 0.00026 0.00027 0.00077 0.00105 2.09306 R10 2.83628 -0.00002 -0.00023 -0.00004 -0.00027 2.83600 R11 2.05639 0.00011 0.00018 0.00028 0.00046 2.05685 R12 2.52645 0.00008 0.00008 0.00001 0.00010 2.52654 R13 2.05767 -0.00016 -0.00024 -0.00045 -0.00068 2.05699 R14 2.83625 -0.00003 -0.00006 -0.00022 -0.00027 2.83598 R15 2.09301 0.00006 -0.00023 0.00013 -0.00010 2.09291 R16 2.09877 -0.00003 0.00033 -0.00004 0.00029 2.09905 A1 1.85530 0.00003 0.00066 0.00049 0.00114 1.85644 A2 1.91392 -0.00005 -0.00055 -0.00100 -0.00155 1.91238 A3 1.92525 0.00001 0.00002 -0.00011 -0.00008 1.92517 A4 1.92148 -0.00004 -0.00037 0.00006 -0.00030 1.92119 A5 1.93453 0.00003 0.00009 0.00045 0.00053 1.93505 A6 1.91384 -0.00003 0.00005 -0.00018 -0.00012 1.91372 A7 1.92591 -0.00002 -0.00090 -0.00100 -0.00189 1.92402 A8 1.93364 -0.00004 0.00114 0.00023 0.00134 1.93498 A9 1.85577 0.00000 0.00023 0.00012 0.00034 1.85612 A10 1.91186 0.00004 -0.00036 0.00026 -0.00010 1.91176 A11 1.92122 0.00004 -0.00019 0.00057 0.00039 1.92161 A12 1.91501 0.00010 0.00027 0.00133 0.00161 1.91662 A13 1.91647 -0.00001 -0.00098 -0.00050 -0.00147 1.91500 A14 1.96225 -0.00005 0.00090 0.00009 0.00095 1.96321 A15 1.84877 0.00000 0.00032 0.00010 0.00042 1.84919 A16 1.89459 -0.00004 -0.00021 0.00019 -0.00002 1.89457 A17 1.92318 0.00001 -0.00033 -0.00119 -0.00150 1.92168 A18 2.00662 -0.00001 -0.00038 -0.00021 -0.00058 2.00604 A19 2.15245 0.00002 0.00050 0.00049 0.00096 2.15341 A20 2.12400 -0.00001 -0.00011 -0.00028 -0.00038 2.12362 A21 2.12307 0.00003 0.00023 0.00009 0.00032 2.12340 A22 2.15444 -0.00004 -0.00066 0.00003 -0.00065 2.15379 A23 2.00555 0.00001 0.00047 -0.00013 0.00035 2.00589 A24 1.96410 0.00008 -0.00008 0.00059 0.00049 1.96459 A25 1.91499 -0.00001 -0.00021 -0.00059 -0.00079 1.91420 A26 1.91602 -0.00004 -0.00023 0.00050 0.00027 1.91629 A27 1.92191 -0.00006 0.00026 -0.00106 -0.00080 1.92111 A28 1.89435 0.00000 -0.00005 0.00031 0.00027 1.89462 A29 1.84882 0.00003 0.00034 0.00024 0.00058 1.84940 A30 3.77678 0.00000 0.00029 0.00055 0.00085 3.77763 A31 4.21412 -0.00002 -0.00038 -0.00043 -0.00081 4.21331 D1 -3.09601 0.00000 0.00180 0.00150 0.00330 -3.09271 D2 -1.05749 -0.00003 0.00157 0.00096 0.00253 -1.05496 D3 1.07477 -0.00001 0.00149 0.00114 0.00264 1.07741 D4 -1.05841 0.00002 0.00229 0.00144 0.00372 -1.05469 D5 0.98010 -0.00001 0.00206 0.00089 0.00296 0.98306 D6 3.11236 0.00001 0.00198 0.00108 0.00306 3.11542 D7 1.07433 -0.00001 0.00190 0.00175 0.00365 1.07798 D8 3.11284 -0.00003 0.00168 0.00120 0.00288 3.11573 D9 -1.03808 -0.00001 0.00159 0.00139 0.00299 -1.03509 D10 2.90369 0.00001 0.00200 -0.00112 0.00088 2.90457 D11 -1.23313 -0.00002 0.00212 -0.00250 -0.00038 -1.23351 D12 0.79187 -0.00002 0.00227 -0.00226 0.00002 0.79189 D13 0.76875 0.00001 0.00215 -0.00133 0.00083 0.76958 D14 2.91512 -0.00002 0.00228 -0.00271 -0.00044 2.91468 D15 -1.34307 -0.00002 0.00243 -0.00247 -0.00004 -1.34310 D16 -1.32713 -0.00001 -0.00528 -0.00378 -0.00906 -1.33619 D17 2.93085 -0.00006 -0.00527 -0.00438 -0.00965 2.92119 D18 0.78306 -0.00003 -0.00477 -0.00255 -0.00732 0.77574 D19 2.84247 0.00002 -0.00583 -0.00388 -0.00971 2.83276 D20 0.81726 -0.00003 -0.00582 -0.00448 -0.01030 0.80697 D21 -1.33052 0.00000 -0.00532 -0.00265 -0.00797 -1.33849 D22 0.80787 -0.00003 -0.00579 -0.00450 -0.01029 0.79758 D23 -1.21734 -0.00008 -0.00577 -0.00511 -0.01088 -1.22822 D24 2.91806 -0.00005 -0.00527 -0.00328 -0.00855 2.90951 D25 2.86524 0.00002 0.00448 0.00359 0.00807 2.87331 D26 -0.29272 0.00001 0.00476 0.00369 0.00845 -0.28427 D27 -1.29607 0.00009 0.00526 0.00546 0.01071 -1.28536 D28 1.82916 0.00007 0.00554 0.00556 0.01109 1.84025 D29 0.72122 0.00007 0.00534 0.00504 0.01039 0.73161 D30 -2.43674 0.00005 0.00562 0.00514 0.01077 -2.42597 D31 -3.12461 -0.00007 0.00086 -0.00433 -0.00346 -3.12808 D32 0.03523 -0.00006 -0.00080 -0.00424 -0.00503 0.03020 D33 -0.00046 -0.00008 0.00116 -0.00422 -0.00306 -0.00352 D34 -3.12380 -0.00007 -0.00050 -0.00413 -0.00463 -3.12843 D35 -0.27802 0.00003 -0.00272 0.00273 0.00001 -0.27801 D36 -2.42051 0.00003 -0.00258 0.00385 0.00127 -2.41924 D37 1.84616 0.00003 -0.00310 0.00396 0.00086 1.84702 D38 2.88071 0.00004 -0.00428 0.00281 -0.00146 2.87924 D39 0.73822 0.00004 -0.00414 0.00393 -0.00020 0.73801 D40 -1.27831 0.00004 -0.00466 0.00404 -0.00061 -1.27892 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.018319 0.001800 NO RMS Displacement 0.003919 0.001200 NO Predicted change in Energy=-4.388170D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678279 -0.688930 -0.133081 2 1 0 1.156026 -0.426592 0.830445 3 1 0 1.228135 -1.562996 -0.525344 4 6 0 -0.794344 -1.049035 0.104565 5 1 0 -1.260269 -1.360226 -0.850343 6 1 0 -0.870748 -1.915962 0.784844 7 6 0 -1.563795 0.148035 0.685868 8 1 0 -1.321436 0.263941 1.763625 9 1 0 -2.652720 -0.048814 0.638216 10 6 0 -1.240799 1.434003 -0.017131 11 1 0 -1.937375 2.248461 0.172979 12 6 0 -0.173069 1.593099 -0.805916 13 1 0 0.041259 2.542820 -1.292694 14 6 0 0.802550 0.493359 -1.107493 15 1 0 1.837536 0.886987 -1.086134 16 1 0 0.630236 0.143384 -2.147511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106998 0.000000 3 H 1.104628 1.770530 0.000000 4 C 1.534526 2.172160 2.179762 0.000000 5 H 2.173263 3.087911 2.517716 1.107147 0.000000 6 H 2.178917 2.515574 2.499297 1.104618 1.770426 7 C 2.529443 2.783617 3.491351 1.537187 2.174149 8 H 2.916216 2.735960 3.882961 2.180415 3.078066 9 H 3.478535 3.832260 4.325235 2.176876 2.423743 10 C 2.864114 3.150391 3.916110 2.525789 2.915877 11 H 3.945071 4.142136 5.003530 3.490656 3.811598 12 C 2.526887 2.919472 3.464539 2.862836 3.147396 13 H 3.492092 3.816783 4.342261 3.943601 4.138045 14 C 1.537117 2.174134 2.179132 2.529453 2.785161 15 H 2.176166 2.421409 2.586170 3.477462 3.834313 16 H 2.180134 3.077263 2.429124 2.919442 2.741805 6 7 8 9 10 6 H 0.000000 7 C 2.179495 0.000000 8 H 2.431689 1.110735 0.000000 9 H 2.585183 1.107601 1.771068 0.000000 10 C 3.464444 1.500749 2.132285 2.149825 0.000000 11 H 4.342176 2.194175 2.616841 2.450640 1.088440 12 C 3.915455 2.499549 3.112547 3.306065 1.336990 13 H 5.002865 3.496555 4.048619 4.207435 2.121370 14 C 3.490801 2.989144 3.578724 3.909008 2.499795 15 H 4.323411 3.905776 4.299816 4.900154 3.304260 16 H 3.884916 3.583550 4.372705 4.309875 3.115284 11 12 13 14 15 11 H 0.000000 12 C 2.121441 0.000000 13 H 2.479886 1.088513 0.000000 14 C 3.496739 1.500736 2.194119 0.000000 15 H 4.205820 2.149336 2.451746 1.107518 0.000000 16 H 4.050760 2.132335 2.614365 1.110771 1.771169 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704261 1.192624 -0.310906 2 1 0 0.619273 1.220113 -1.414295 3 1 0 1.255596 2.104032 -0.018387 4 6 0 -0.697766 1.195177 0.312861 5 1 0 -0.614122 1.218664 1.416594 6 1 0 -1.243352 2.110823 0.022848 7 6 0 -1.490190 -0.050180 -0.116202 8 1 0 -1.852189 0.074644 -1.158847 9 1 0 -2.397527 -0.150298 0.511089 10 6 0 -0.670878 -1.305373 -0.042292 11 1 0 -1.243694 -2.230152 -0.079261 12 6 0 0.663351 -1.308949 0.043519 13 1 0 1.230858 -2.236970 0.083158 14 6 0 1.490112 -0.058432 0.113389 15 1 0 2.393079 -0.163926 -0.519159 16 1 0 1.858734 0.063870 1.154049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7107361 4.5427193 2.5449951 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4465596961 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000254 -0.000084 0.000027 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618349260458E-02 A.U. after 9 cycles NFock= 8 Conv=0.94D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079625 0.000112255 -0.000002141 2 1 0.000073472 0.000000776 0.000008570 3 1 0.000005131 -0.000056107 0.000014912 4 6 -0.000086140 -0.000061411 -0.000007045 5 1 0.000055974 0.000022716 0.000040248 6 1 -0.000061107 -0.000063724 0.000038338 7 6 0.000121524 -0.000043604 0.000082242 8 1 -0.000058229 -0.000041758 -0.000059731 9 1 -0.000077304 -0.000003686 -0.000031006 10 6 -0.000003575 0.000031761 -0.000071359 11 1 0.000046178 0.000051705 0.000075091 12 6 -0.000023915 0.000058183 0.000098122 13 1 -0.000056220 -0.000033697 -0.000085706 14 6 -0.000053469 -0.000106998 -0.000146546 15 1 0.000141951 0.000094525 -0.000027284 16 1 0.000055354 0.000039064 0.000073296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146546 RMS 0.000066149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165724 RMS 0.000042459 Search for a local minimum. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -5.20D-06 DEPred=-4.39D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 1.4095D+00 1.1921D-01 Trust test= 1.18D+00 RLast= 3.97D-02 DXMaxT set to 8.38D-01 ITU= 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00121 0.00312 0.00885 0.01381 0.01792 Eigenvalues --- 0.03006 0.03534 0.04236 0.04354 0.04760 Eigenvalues --- 0.05003 0.05628 0.06181 0.06604 0.08144 Eigenvalues --- 0.08521 0.09535 0.10149 0.10608 0.11892 Eigenvalues --- 0.12362 0.15999 0.16053 0.18417 0.18838 Eigenvalues --- 0.21614 0.25556 0.26902 0.29867 0.30865 Eigenvalues --- 0.31050 0.32444 0.32695 0.32781 0.33033 Eigenvalues --- 0.33636 0.34066 0.35328 0.35578 0.36279 Eigenvalues --- 0.50405 0.56522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-4.08960537D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27007 -0.21098 -0.10291 0.04382 Iteration 1 RMS(Cart)= 0.00224979 RMS(Int)= 0.00000823 Iteration 2 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000751 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09192 0.00004 -0.00009 0.00008 -0.00001 2.09191 R2 2.08744 0.00004 -0.00016 0.00027 0.00011 2.08755 R3 2.89983 0.00011 -0.00014 -0.00001 -0.00015 2.89969 R4 2.90473 0.00010 -0.00056 0.00043 -0.00013 2.90460 R5 2.09220 -0.00006 0.00034 -0.00034 0.00000 2.09220 R6 2.08742 0.00008 -0.00021 0.00027 0.00006 2.08748 R7 2.90486 -0.00002 -0.00012 -0.00016 -0.00027 2.90459 R8 2.09899 -0.00008 -0.00018 -0.00017 -0.00035 2.09863 R9 2.09306 0.00008 0.00034 0.00018 0.00052 2.09359 R10 2.83600 0.00008 0.00006 0.00005 0.00011 2.83612 R11 2.05685 0.00002 0.00015 0.00005 0.00020 2.05706 R12 2.52654 -0.00001 0.00010 -0.00008 0.00001 2.52656 R13 2.05699 0.00000 -0.00027 0.00011 -0.00016 2.05684 R14 2.83598 0.00007 -0.00011 0.00029 0.00018 2.83616 R15 2.09291 0.00017 0.00027 0.00029 0.00057 2.09347 R16 2.09905 -0.00009 0.00002 -0.00023 -0.00020 2.09885 A1 1.85644 -0.00003 0.00024 -0.00033 -0.00009 1.85635 A2 1.91238 0.00006 -0.00034 0.00058 0.00023 1.91261 A3 1.92517 -0.00005 -0.00011 -0.00032 -0.00045 1.92472 A4 1.92119 0.00001 -0.00008 0.00021 0.00013 1.92131 A5 1.93505 0.00004 0.00002 0.00018 0.00022 1.93528 A6 1.91372 -0.00004 -0.00027 -0.00038 -0.00066 1.91306 A7 1.92402 0.00007 -0.00026 0.00050 0.00022 1.92424 A8 1.93498 -0.00004 0.00006 0.00024 0.00033 1.93531 A9 1.85612 -0.00001 0.00017 -0.00011 0.00007 1.85619 A10 1.91176 0.00004 -0.00002 -0.00001 -0.00004 1.91172 A11 1.92161 -0.00003 0.00032 -0.00025 0.00005 1.92166 A12 1.91662 -0.00003 0.00055 -0.00016 0.00038 1.91700 A13 1.91500 0.00001 -0.00050 -0.00010 -0.00061 1.91439 A14 1.96321 0.00002 -0.00004 0.00052 0.00051 1.96372 A15 1.84919 0.00000 0.00015 -0.00013 0.00002 1.84921 A16 1.89457 0.00003 0.00014 0.00042 0.00055 1.89512 A17 1.92168 -0.00002 -0.00028 -0.00058 -0.00087 1.92082 A18 2.00604 0.00000 -0.00008 -0.00010 -0.00018 2.00586 A19 2.15341 0.00001 0.00018 0.00022 0.00042 2.15382 A20 2.12362 -0.00002 -0.00009 -0.00013 -0.00023 2.12339 A21 2.12340 -0.00001 0.00017 -0.00010 0.00007 2.12347 A22 2.15379 0.00002 -0.00022 0.00004 -0.00016 2.15363 A23 2.00589 -0.00002 0.00004 0.00004 0.00008 2.00598 A24 1.96459 -0.00006 0.00006 -0.00068 -0.00061 1.96398 A25 1.91420 0.00007 -0.00008 0.00037 0.00029 1.91449 A26 1.91629 0.00001 0.00011 0.00021 0.00032 1.91660 A27 1.92111 -0.00002 -0.00048 0.00008 -0.00040 1.92071 A28 1.89462 0.00003 0.00023 0.00035 0.00058 1.89519 A29 1.84940 -0.00003 0.00016 -0.00031 -0.00014 1.84925 A30 3.77763 -0.00002 0.00016 -0.00012 0.00003 3.77766 A31 4.21331 0.00005 -0.00043 0.00047 0.00005 4.21336 D1 -3.09271 0.00001 -0.00018 0.00027 0.00010 -3.09261 D2 -1.05496 0.00001 -0.00028 0.00021 -0.00007 -1.05503 D3 1.07741 0.00000 -0.00002 0.00039 0.00037 1.07778 D4 -1.05469 -0.00002 -0.00016 0.00002 -0.00014 -1.05483 D5 0.98306 -0.00001 -0.00026 -0.00005 -0.00031 0.98274 D6 3.11542 -0.00002 0.00000 0.00013 0.00013 3.11555 D7 1.07798 -0.00002 -0.00031 0.00018 -0.00013 1.07785 D8 3.11573 -0.00001 -0.00042 0.00012 -0.00031 3.11542 D9 -1.03509 -0.00002 -0.00016 0.00030 0.00014 -1.03495 D10 2.90457 -0.00001 0.00002 0.00142 0.00145 2.90601 D11 -1.23351 -0.00003 -0.00060 0.00132 0.00072 -1.23279 D12 0.79189 -0.00002 -0.00039 0.00129 0.00089 0.79278 D13 0.76958 0.00002 0.00020 0.00157 0.00177 0.77135 D14 2.91468 0.00000 -0.00043 0.00147 0.00104 2.91573 D15 -1.34310 0.00001 -0.00021 0.00143 0.00122 -1.34188 D16 -1.33619 -0.00005 -0.00158 -0.00337 -0.00496 -1.34115 D17 2.92119 -0.00004 -0.00179 -0.00306 -0.00485 2.91634 D18 0.77574 -0.00003 -0.00105 -0.00261 -0.00365 0.77209 D19 2.83276 -0.00001 -0.00127 -0.00304 -0.00432 2.82844 D20 0.80697 0.00001 -0.00148 -0.00273 -0.00421 0.80275 D21 -1.33849 0.00002 -0.00073 -0.00228 -0.00301 -1.34151 D22 0.79758 0.00000 -0.00166 -0.00276 -0.00442 0.79316 D23 -1.22822 0.00001 -0.00187 -0.00245 -0.00431 -1.23253 D24 2.90951 0.00002 -0.00112 -0.00199 -0.00311 2.90640 D25 2.87331 0.00003 0.00185 0.00329 0.00514 2.87845 D26 -0.28427 0.00003 0.00224 0.00301 0.00525 -0.27902 D27 -1.28536 0.00002 0.00262 0.00371 0.00633 -1.27902 D28 1.84025 0.00002 0.00301 0.00343 0.00644 1.84669 D29 0.73161 0.00002 0.00272 0.00347 0.00619 0.73780 D30 -2.42597 0.00002 0.00311 0.00320 0.00630 -2.41967 D31 -3.12808 -0.00006 -0.00199 -0.00158 -0.00357 -3.13165 D32 0.03020 -0.00004 -0.00234 -0.00104 -0.00337 0.02682 D33 -0.00352 -0.00006 -0.00157 -0.00188 -0.00345 -0.00697 D34 -3.12843 -0.00004 -0.00193 -0.00133 -0.00326 -3.13169 D35 -0.27801 0.00001 0.00102 -0.00128 -0.00026 -0.27827 D36 -2.41924 -0.00002 0.00142 -0.00134 0.00008 -2.41916 D37 1.84702 0.00001 0.00136 -0.00122 0.00014 1.84716 D38 2.87924 0.00004 0.00069 -0.00077 -0.00008 2.87916 D39 0.73801 0.00000 0.00109 -0.00083 0.00026 0.73828 D40 -1.27892 0.00003 0.00103 -0.00070 0.00033 -1.27859 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.009873 0.001800 NO RMS Displacement 0.002250 0.001200 NO Predicted change in Energy=-1.092713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678457 -0.688292 -0.132925 2 1 0 1.156460 -0.424786 0.830148 3 1 0 1.228472 -1.562708 -0.524344 4 6 0 -0.793801 -1.049150 0.105339 5 1 0 -1.259069 -1.361443 -0.849529 6 1 0 -0.869726 -1.915615 0.786308 7 6 0 -1.564385 0.147671 0.685270 8 1 0 -1.326351 0.262219 1.763944 9 1 0 -2.653434 -0.048879 0.632991 10 6 0 -1.239429 1.434442 -0.015479 11 1 0 -1.933879 2.250130 0.177726 12 6 0 -0.172849 1.593168 -0.805905 13 1 0 0.040851 2.542579 -1.293380 14 6 0 0.802077 0.492978 -1.108548 15 1 0 1.837334 0.886811 -1.088641 16 1 0 0.628739 0.142410 -2.148082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106992 0.000000 3 H 1.104685 1.770509 0.000000 4 C 1.534449 2.172257 2.179411 0.000000 5 H 2.172708 3.087624 2.516767 1.107146 0.000000 6 H 2.179033 2.515934 2.498958 1.104647 1.770496 7 C 2.529549 2.784186 3.491219 1.537042 2.173994 8 H 2.919048 2.740128 3.885067 2.180429 3.077506 9 H 3.478070 3.833467 4.324384 2.176509 2.421764 10 C 2.863229 3.148349 3.915660 2.526146 2.917704 11 H 3.943999 4.138964 5.003109 3.491456 3.814981 12 C 2.526398 2.918197 3.464468 2.863179 3.148254 13 H 3.491665 3.815653 4.342262 3.943803 4.138621 14 C 1.537049 2.174033 2.179209 2.529527 2.784653 15 H 2.176543 2.421906 2.586366 3.477989 3.833997 16 H 2.180228 3.077345 2.429739 2.919134 2.740736 6 7 8 9 10 6 H 0.000000 7 C 2.179429 0.000000 8 H 2.430481 1.110550 0.000000 9 H 2.586469 1.107878 1.771154 0.000000 10 C 3.464452 1.500808 2.132606 2.149456 0.000000 11 H 4.342376 2.194188 2.614760 2.451626 1.088547 12 C 3.915654 2.499887 3.115464 3.304548 1.336997 13 H 5.002974 3.496773 4.051730 4.205441 2.121348 14 C 3.490949 2.989508 3.582550 3.907316 2.499781 15 H 4.324026 3.907017 4.305376 4.899646 3.304248 16 H 3.884779 3.582974 4.375006 4.306230 3.115670 11 12 13 14 15 11 H 0.000000 12 C 2.121404 0.000000 13 H 2.479766 1.088430 0.000000 14 C 3.496790 1.500831 2.194195 0.000000 15 H 4.205279 2.149353 2.451701 1.107817 0.000000 16 H 4.052022 2.132764 2.614755 1.110664 1.771228 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701235 1.193730 -0.311783 2 1 0 0.616417 1.219511 -1.415220 3 1 0 1.250001 2.107134 -0.020445 4 6 0 -0.700712 1.193873 0.311977 5 1 0 -0.616376 1.219173 1.415617 6 1 0 -1.248614 2.107835 0.020908 7 6 0 -1.490378 -0.053898 -0.114631 8 1 0 -1.857323 0.069976 -1.155461 9 1 0 -2.394818 -0.157141 0.516814 10 6 0 -0.667352 -1.306897 -0.043617 11 1 0 -1.237577 -2.233259 -0.084016 12 6 0 0.666787 -1.307287 0.043760 13 1 0 1.236456 -2.233839 0.084490 14 6 0 1.490354 -0.054586 0.114266 15 1 0 2.394403 -0.158374 -0.517542 16 1 0 1.857828 0.069377 1.155021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112242 4.5420203 2.5448938 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4448929264 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000130 -0.000095 -0.001253 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618486252915E-02 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037368 0.000029597 0.000011672 2 1 0.000060615 0.000004452 0.000019609 3 1 0.000024984 -0.000030156 0.000010704 4 6 -0.000061428 -0.000069901 -0.000069796 5 1 0.000013385 -0.000002537 0.000036529 6 1 -0.000047434 -0.000046542 0.000028964 7 6 -0.000033550 0.000030464 0.000038552 8 1 -0.000018774 -0.000027253 -0.000014553 9 1 -0.000001575 0.000025385 0.000011788 10 6 -0.000007789 0.000047507 -0.000054179 11 1 0.000030947 -0.000006553 0.000020065 12 6 -0.000032186 -0.000038985 0.000077681 13 1 -0.000008107 0.000015227 -0.000039566 14 6 -0.000007707 0.000016639 -0.000117368 15 1 0.000017470 0.000019675 -0.000017311 16 1 0.000033783 0.000032981 0.000057209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117368 RMS 0.000038673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152705 RMS 0.000028714 Search for a local minimum. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -1.37D-06 DEPred=-1.09D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 1.4095D+00 6.2206D-02 Trust test= 1.25D+00 RLast= 2.07D-02 DXMaxT set to 8.38D-01 ITU= 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00122 0.00298 0.00766 0.01378 0.01724 Eigenvalues --- 0.02984 0.03538 0.04243 0.04357 0.04741 Eigenvalues --- 0.05002 0.05629 0.06172 0.06572 0.08180 Eigenvalues --- 0.08542 0.09539 0.09996 0.10595 0.11666 Eigenvalues --- 0.12218 0.16000 0.16045 0.18409 0.18874 Eigenvalues --- 0.21496 0.25449 0.26725 0.30343 0.30883 Eigenvalues --- 0.31731 0.32345 0.32716 0.32867 0.33104 Eigenvalues --- 0.33696 0.33912 0.35536 0.35544 0.36749 Eigenvalues --- 0.49265 0.56502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.27382439D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45090 -0.48682 -0.04108 0.09173 -0.01473 Iteration 1 RMS(Cart)= 0.00051012 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09191 0.00004 0.00005 0.00004 0.00009 2.09200 R2 2.08755 0.00003 0.00015 -0.00004 0.00012 2.08767 R3 2.89969 0.00015 0.00037 -0.00003 0.00034 2.90003 R4 2.90460 0.00009 0.00008 0.00007 0.00015 2.90475 R5 2.09220 -0.00004 -0.00013 -0.00003 -0.00016 2.09204 R6 2.08748 0.00006 0.00012 0.00002 0.00014 2.08762 R7 2.90459 0.00007 0.00012 0.00006 0.00018 2.90477 R8 2.09863 -0.00002 -0.00010 -0.00002 -0.00013 2.09851 R9 2.09359 0.00000 0.00009 -0.00005 0.00004 2.09363 R10 2.83612 0.00003 0.00008 -0.00001 0.00006 2.83618 R11 2.05706 -0.00002 0.00001 -0.00006 -0.00005 2.05701 R12 2.52656 -0.00003 -0.00005 -0.00001 -0.00006 2.52650 R13 2.05684 0.00003 0.00006 0.00004 0.00011 2.05694 R14 2.83616 0.00002 0.00012 -0.00013 0.00000 2.83616 R15 2.09347 0.00002 0.00021 -0.00008 0.00013 2.09360 R16 2.09885 -0.00007 -0.00018 -0.00013 -0.00031 2.09854 A1 1.85635 -0.00003 -0.00026 -0.00007 -0.00033 1.85602 A2 1.91261 0.00005 0.00030 0.00010 0.00040 1.91300 A3 1.92472 -0.00001 -0.00017 0.00005 -0.00012 1.92460 A4 1.92131 0.00002 0.00018 -0.00004 0.00014 1.92146 A5 1.93528 -0.00002 0.00010 -0.00014 -0.00005 1.93523 A6 1.91306 0.00000 -0.00021 0.00014 -0.00007 1.91299 A7 1.92424 0.00004 0.00034 0.00002 0.00037 1.92461 A8 1.93531 -0.00003 -0.00013 -0.00001 -0.00014 1.93517 A9 1.85619 -0.00001 -0.00008 -0.00007 -0.00015 1.85604 A10 1.91172 0.00002 0.00010 0.00003 0.00013 1.91185 A11 1.92166 -0.00002 -0.00002 -0.00012 -0.00014 1.92153 A12 1.91700 -0.00002 -0.00002 -0.00010 -0.00012 1.91688 A13 1.91439 0.00003 0.00012 0.00008 0.00020 1.91459 A14 1.96372 0.00000 0.00004 -0.00003 0.00001 1.96372 A15 1.84921 -0.00001 -0.00012 -0.00006 -0.00018 1.84903 A16 1.89512 0.00002 0.00026 0.00011 0.00036 1.89548 A17 1.92082 -0.00002 -0.00029 0.00000 -0.00028 1.92053 A18 2.00586 -0.00001 0.00003 -0.00004 -0.00002 2.00584 A19 2.15382 0.00001 0.00003 0.00000 0.00003 2.15386 A20 2.12339 -0.00001 -0.00006 0.00004 -0.00002 2.12337 A21 2.12347 -0.00002 -0.00008 0.00004 -0.00004 2.12342 A22 2.15363 0.00004 0.00018 0.00001 0.00019 2.15382 A23 2.00598 -0.00003 -0.00010 -0.00005 -0.00015 2.00583 A24 1.96398 -0.00002 -0.00023 0.00000 -0.00023 1.96375 A25 1.91449 0.00002 0.00017 -0.00004 0.00013 1.91462 A26 1.91660 0.00002 0.00019 0.00007 0.00026 1.91687 A27 1.92071 -0.00001 -0.00013 -0.00007 -0.00019 1.92052 A28 1.89519 0.00001 0.00020 0.00007 0.00027 1.89546 A29 1.84925 -0.00002 -0.00019 -0.00004 -0.00023 1.84902 A30 3.77766 -0.00001 -0.00008 -0.00011 -0.00019 3.77747 A31 4.21336 0.00003 0.00025 -0.00007 0.00018 4.21354 D1 -3.09261 0.00000 -0.00019 0.00004 -0.00015 -3.09276 D2 -1.05503 0.00001 -0.00022 0.00005 -0.00017 -1.05520 D3 1.07778 0.00000 -0.00009 -0.00009 -0.00018 1.07760 D4 -1.05483 -0.00001 -0.00043 0.00004 -0.00039 -1.05522 D5 0.98274 0.00000 -0.00045 0.00005 -0.00040 0.98234 D6 3.11555 -0.00001 -0.00033 -0.00009 -0.00041 3.11514 D7 1.07785 0.00000 -0.00024 -0.00007 -0.00032 1.07753 D8 3.11542 0.00000 -0.00027 -0.00006 -0.00033 3.11509 D9 -1.03495 0.00000 -0.00014 -0.00020 -0.00034 -1.03530 D10 2.90601 0.00000 0.00009 0.00013 0.00021 2.90622 D11 -1.23279 -0.00001 -0.00011 0.00001 -0.00010 -1.23290 D12 0.79278 -0.00001 -0.00014 -0.00002 -0.00016 0.79262 D13 0.77135 0.00001 0.00011 0.00018 0.00029 0.77164 D14 2.91573 0.00000 -0.00009 0.00007 -0.00002 2.91571 D15 -1.34188 0.00000 -0.00012 0.00004 -0.00008 -1.34196 D16 -1.34115 -0.00002 -0.00062 -0.00007 -0.00070 -1.34185 D17 2.91634 -0.00001 -0.00054 0.00001 -0.00053 2.91581 D18 0.77209 -0.00001 -0.00029 -0.00003 -0.00032 0.77177 D19 2.82844 -0.00001 -0.00034 -0.00026 -0.00060 2.82784 D20 0.80275 0.00000 -0.00026 -0.00017 -0.00043 0.80232 D21 -1.34151 0.00000 -0.00001 -0.00021 -0.00022 -1.34173 D22 0.79316 0.00001 -0.00029 -0.00013 -0.00041 0.79275 D23 -1.23253 0.00001 -0.00020 -0.00004 -0.00024 -1.23277 D24 2.90640 0.00002 0.00005 -0.00008 -0.00003 2.90637 D25 2.87845 0.00001 0.00077 0.00040 0.00117 2.87962 D26 -0.27902 0.00001 0.00060 0.00038 0.00098 -0.27804 D27 -1.27902 0.00000 0.00095 0.00033 0.00128 -1.27775 D28 1.84669 0.00000 0.00078 0.00030 0.00108 1.84777 D29 0.73780 -0.00001 0.00079 0.00032 0.00111 0.73891 D30 -2.41967 -0.00001 0.00063 0.00029 0.00092 -2.41875 D31 -3.13165 -0.00002 -0.00132 0.00008 -0.00124 -3.13289 D32 0.02682 -0.00002 -0.00069 -0.00041 -0.00110 0.02573 D33 -0.00697 -0.00003 -0.00150 0.00005 -0.00144 -0.00842 D34 -3.13169 -0.00002 -0.00087 -0.00043 -0.00130 -3.13299 D35 -0.27827 0.00000 0.00031 0.00009 0.00040 -0.27787 D36 -2.41916 -0.00001 0.00035 0.00019 0.00054 -2.41862 D37 1.84716 0.00001 0.00053 0.00024 0.00077 1.84793 D38 2.87916 0.00000 0.00090 -0.00036 0.00053 2.87970 D39 0.73828 0.00000 0.00094 -0.00027 0.00067 0.73895 D40 -1.27859 0.00001 0.00112 -0.00022 0.00090 -1.27769 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002229 0.001800 NO RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-1.754085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678547 -0.688155 -0.132812 2 1 0 1.156775 -0.424381 0.830131 3 1 0 1.228730 -1.562716 -0.523843 4 6 0 -0.793863 -1.049260 0.105315 5 1 0 -1.258883 -1.361545 -0.849577 6 1 0 -0.870157 -1.915809 0.786257 7 6 0 -1.564528 0.147618 0.685270 8 1 0 -1.327045 0.261586 1.764059 9 1 0 -2.653653 -0.048506 0.632517 10 6 0 -1.239208 1.434514 -0.015153 11 1 0 -1.932976 2.250544 0.178906 12 6 0 -0.172999 1.592988 -0.806079 13 1 0 0.040301 2.542228 -1.294186 14 6 0 0.802063 0.492938 -1.108789 15 1 0 1.837255 0.887135 -1.088912 16 1 0 0.629108 0.142356 -2.148207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107040 0.000000 3 H 1.104746 1.770376 0.000000 4 C 1.534631 2.172745 2.179532 0.000000 5 H 2.172750 3.087896 2.516901 1.107061 0.000000 6 H 2.179520 2.516891 2.499273 1.104722 1.770387 7 C 2.529656 2.784539 3.491345 1.537137 2.174109 8 H 2.919336 2.740827 3.885172 2.180374 3.077384 9 H 3.478281 3.834019 4.324685 2.176757 2.421995 10 C 2.863101 3.148132 3.915721 2.526257 2.917978 11 H 3.943751 4.138343 5.003118 3.491661 3.815673 12 C 2.526268 2.918092 3.464530 2.863142 3.148063 13 H 3.491635 3.815758 4.342390 3.943756 4.138236 14 C 1.537130 2.174099 2.179431 2.529704 2.784564 15 H 2.176757 2.421953 2.586769 3.478302 3.834047 16 H 2.180369 3.077356 2.430097 2.919444 2.740925 6 7 8 9 10 6 H 0.000000 7 C 2.179468 0.000000 8 H 2.430204 1.110483 0.000000 9 H 2.586758 1.107900 1.770998 0.000000 10 C 3.464552 1.500842 2.132855 2.149297 0.000000 11 H 4.342460 2.194186 2.614539 2.451686 1.088521 12 C 3.915766 2.499913 3.116097 3.304195 1.336966 13 H 5.003126 3.496838 4.052632 4.204934 2.121343 14 C 3.491358 2.989757 3.583278 3.907337 2.499878 15 H 4.324678 3.907267 4.306222 4.899694 3.304119 16 H 3.885218 3.583386 4.375680 4.306434 3.116118 11 12 13 14 15 11 H 0.000000 12 C 2.121343 0.000000 13 H 2.479698 1.088486 0.000000 14 C 3.496823 1.500829 2.194138 0.000000 15 H 4.204865 2.149266 2.451635 1.107885 0.000000 16 H 4.052676 2.132842 2.614465 1.110500 1.770995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700775 1.193898 -0.312046 2 1 0 0.616154 1.219406 -1.415552 3 1 0 1.249112 2.107769 -0.021132 4 6 0 -0.701208 1.193668 0.312081 5 1 0 -0.616576 1.219078 1.415610 6 1 0 -1.249802 2.107386 0.021264 7 6 0 -1.490485 -0.054497 -0.114436 8 1 0 -1.858160 0.069638 -1.154906 9 1 0 -2.394583 -0.158589 0.517398 10 6 0 -0.666808 -1.307140 -0.043944 11 1 0 -1.236514 -2.233743 -0.085414 12 6 0 0.667263 -1.306931 0.043991 13 1 0 1.237289 -2.233296 0.085461 14 6 0 1.490505 -0.054010 0.114359 15 1 0 2.394557 -0.157819 -0.517561 16 1 0 1.858266 0.070250 1.154802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112669 4.5413486 2.5447785 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4419169977 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000023 -0.000197 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618508235721E-02 A.U. after 8 cycles NFock= 7 Conv=0.61D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002849 -0.000019594 -0.000000569 2 1 0.000002903 0.000001350 0.000002069 3 1 0.000001125 0.000002319 0.000003263 4 6 0.000013221 0.000002731 -0.000011428 5 1 0.000000163 0.000000071 0.000007079 6 1 -0.000004792 -0.000004335 0.000003312 7 6 -0.000017557 0.000007931 -0.000001971 8 1 -0.000001078 -0.000004212 0.000001410 9 1 0.000010746 0.000002956 0.000001861 10 6 -0.000002446 0.000010307 -0.000002093 11 1 0.000002743 -0.000006652 -0.000000467 12 6 -0.000007813 -0.000004409 0.000016012 13 1 -0.000001027 0.000008717 -0.000005676 14 6 0.000004783 0.000007769 -0.000017586 15 1 -0.000002939 -0.000002960 -0.000000600 16 1 0.000004816 -0.000001988 0.000005383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019594 RMS 0.000007137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012916 RMS 0.000003533 Search for a local minimum. Step number 21 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 DE= -2.20D-07 DEPred=-1.75D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 4.55D-03 DXMaxT set to 8.38D-01 ITU= 0 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00122 0.00300 0.00801 0.01386 0.01722 Eigenvalues --- 0.02986 0.03560 0.04247 0.04371 0.04744 Eigenvalues --- 0.04979 0.05579 0.06177 0.06524 0.08178 Eigenvalues --- 0.08531 0.09544 0.09872 0.10682 0.11187 Eigenvalues --- 0.12142 0.16005 0.16064 0.18447 0.18976 Eigenvalues --- 0.21289 0.25604 0.26874 0.30459 0.30908 Eigenvalues --- 0.31415 0.32210 0.32544 0.32744 0.32915 Eigenvalues --- 0.33806 0.33995 0.35342 0.35568 0.37479 Eigenvalues --- 0.44484 0.56543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.19695294D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.08067 -0.09008 -0.00019 0.01340 -0.00380 Iteration 1 RMS(Cart)= 0.00004190 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09200 0.00000 0.00001 0.00000 0.00001 2.09201 R2 2.08767 0.00000 0.00001 -0.00001 -0.00001 2.08766 R3 2.90003 0.00000 0.00000 -0.00003 -0.00003 2.90000 R4 2.90475 0.00001 0.00003 0.00002 0.00005 2.90480 R5 2.09204 -0.00001 -0.00002 0.00000 -0.00002 2.09202 R6 2.08762 0.00001 0.00001 0.00001 0.00002 2.08764 R7 2.90477 0.00001 0.00000 0.00004 0.00004 2.90481 R8 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 R9 2.09363 -0.00001 -0.00001 -0.00003 -0.00003 2.09359 R10 2.83618 0.00000 0.00000 -0.00001 0.00000 2.83618 R11 2.05701 -0.00001 -0.00001 -0.00001 -0.00002 2.05699 R12 2.52650 0.00000 0.00000 0.00000 -0.00001 2.52649 R13 2.05694 0.00001 0.00001 0.00002 0.00003 2.05697 R14 2.83616 0.00001 0.00000 0.00004 0.00003 2.83619 R15 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09359 R16 2.09854 -0.00001 -0.00002 -0.00001 -0.00002 2.09852 A1 1.85602 0.00000 -0.00002 0.00000 -0.00002 1.85600 A2 1.91300 0.00000 0.00003 -0.00002 0.00001 1.91302 A3 1.92460 0.00000 0.00000 0.00003 0.00003 1.92463 A4 1.92146 0.00000 0.00001 0.00002 0.00002 1.92148 A5 1.93523 0.00000 -0.00001 0.00000 -0.00001 1.93522 A6 1.91299 0.00000 0.00000 0.00001 0.00001 1.91300 A7 1.92461 0.00000 0.00003 0.00000 0.00003 1.92464 A8 1.93517 0.00000 -0.00001 0.00004 0.00003 1.93520 A9 1.85604 0.00000 -0.00001 -0.00002 -0.00003 1.85600 A10 1.91185 0.00000 0.00000 -0.00001 -0.00001 1.91184 A11 1.92153 0.00000 -0.00002 -0.00002 -0.00004 1.92149 A12 1.91688 0.00000 -0.00002 -0.00001 -0.00003 1.91685 A13 1.91459 0.00000 0.00002 -0.00001 0.00001 1.91460 A14 1.96372 0.00000 0.00000 0.00001 0.00001 1.96373 A15 1.84903 0.00000 -0.00001 -0.00001 -0.00002 1.84900 A16 1.89548 0.00000 0.00002 0.00002 0.00004 1.89553 A17 1.92053 0.00000 -0.00001 -0.00001 -0.00001 1.92052 A18 2.00584 0.00000 0.00000 -0.00001 -0.00001 2.00583 A19 2.15386 0.00000 0.00000 -0.00001 -0.00001 2.15385 A20 2.12337 0.00000 0.00000 0.00002 0.00002 2.12339 A21 2.12342 0.00000 0.00000 -0.00002 -0.00002 2.12341 A22 2.15382 0.00000 0.00001 0.00001 0.00002 2.15384 A23 2.00583 0.00000 -0.00001 0.00001 0.00000 2.00583 A24 1.96375 0.00000 -0.00002 0.00001 -0.00001 1.96374 A25 1.91462 0.00000 0.00001 -0.00003 -0.00002 1.91460 A26 1.91687 0.00000 0.00001 -0.00003 -0.00002 1.91685 A27 1.92052 0.00000 0.00000 0.00000 0.00000 1.92052 A28 1.89546 0.00000 0.00001 0.00005 0.00006 1.89553 A29 1.84902 0.00000 -0.00002 -0.00001 -0.00002 1.84900 A30 3.77747 0.00000 -0.00002 0.00002 0.00001 3.77748 A31 4.21354 0.00000 0.00001 0.00003 0.00004 4.21358 D1 -3.09276 0.00000 -0.00001 0.00002 0.00001 -3.09276 D2 -1.05520 0.00000 -0.00001 0.00000 -0.00001 -1.05521 D3 1.07760 0.00000 -0.00002 0.00000 -0.00001 1.07758 D4 -1.05522 0.00000 -0.00002 0.00003 0.00001 -1.05521 D5 0.98234 0.00000 -0.00002 0.00001 -0.00001 0.98233 D6 3.11514 0.00000 -0.00003 0.00001 -0.00001 3.11513 D7 1.07753 0.00000 -0.00003 0.00008 0.00005 1.07758 D8 3.11509 0.00000 -0.00002 0.00005 0.00003 3.11512 D9 -1.03530 0.00000 -0.00003 0.00006 0.00003 -1.03527 D10 2.90622 0.00000 0.00004 0.00003 0.00006 2.90629 D11 -1.23290 0.00000 0.00003 0.00002 0.00005 -1.23285 D12 0.79262 0.00000 0.00002 -0.00002 0.00000 0.79262 D13 0.77164 0.00000 0.00004 -0.00002 0.00002 0.77166 D14 2.91571 0.00000 0.00004 -0.00003 0.00000 2.91571 D15 -1.34196 0.00000 0.00003 -0.00007 -0.00004 -1.34200 D16 -1.34185 0.00000 -0.00003 -0.00008 -0.00011 -1.34196 D17 2.91581 0.00000 -0.00001 -0.00006 -0.00007 2.91574 D18 0.77177 0.00000 -0.00001 -0.00006 -0.00007 0.77170 D19 2.82784 0.00000 -0.00003 -0.00012 -0.00014 2.82770 D20 0.80232 0.00000 -0.00001 -0.00009 -0.00010 0.80221 D21 -1.34173 0.00000 -0.00002 -0.00009 -0.00010 -1.34183 D22 0.79275 0.00000 -0.00001 -0.00007 -0.00008 0.79267 D23 -1.23277 0.00000 0.00001 -0.00005 -0.00004 -1.23281 D24 2.90637 0.00000 0.00001 -0.00004 -0.00004 2.90633 D25 2.87962 0.00000 0.00006 -0.00003 0.00003 2.87965 D26 -0.27804 0.00000 0.00005 0.00004 0.00009 -0.27795 D27 -1.27775 0.00000 0.00005 -0.00001 0.00003 -1.27772 D28 1.84777 0.00000 0.00003 0.00006 0.00009 1.84787 D29 0.73891 0.00000 0.00004 -0.00002 0.00002 0.73894 D30 -2.41875 0.00000 0.00003 0.00005 0.00008 -2.41867 D31 -3.13289 0.00000 -0.00002 -0.00011 -0.00013 -3.13302 D32 0.02573 0.00000 -0.00003 0.00001 -0.00002 0.02570 D33 -0.00842 0.00000 -0.00003 -0.00003 -0.00006 -0.00848 D34 -3.13299 0.00000 -0.00004 0.00008 0.00004 -3.13295 D35 -0.27787 0.00000 -0.00002 -0.00002 -0.00003 -0.27791 D36 -2.41862 0.00000 -0.00002 0.00001 -0.00001 -2.41863 D37 1.84793 0.00000 -0.00001 -0.00001 -0.00002 1.84791 D38 2.87970 0.00000 -0.00002 0.00009 0.00006 2.87976 D39 0.73895 0.00000 -0.00003 0.00012 0.00009 0.73904 D40 -1.27769 0.00000 -0.00001 0.00010 0.00008 -1.27761 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000176 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-2.944302D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.107 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1047 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1071 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1047 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5371 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1105 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1079 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5008 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(10,12) 1.337 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5008 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1079 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1105 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3419 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6071 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.2717 -DE/DX = 0.0 ! ! A4 A(3,1,14) 110.0914 -DE/DX = 0.0 ! ! A5 A(4,1,14) 110.8806 -DE/DX = 0.0 ! ! A6 A(1,4,5) 109.6062 -DE/DX = 0.0 ! ! A7 A(1,4,6) 110.2722 -DE/DX = 0.0 ! ! A8 A(1,4,7) 110.877 -DE/DX = 0.0 ! ! A9 A(5,4,6) 106.3431 -DE/DX = 0.0 ! ! A10 A(5,4,7) 109.5409 -DE/DX = 0.0 ! ! A11 A(6,4,7) 110.0953 -DE/DX = 0.0 ! ! A12 A(4,7,8) 109.8293 -DE/DX = 0.0 ! ! A13 A(4,7,9) 109.6982 -DE/DX = 0.0 ! ! A14 A(4,7,10) 112.5129 -DE/DX = 0.0 ! ! A15 A(8,7,9) 105.9415 -DE/DX = 0.0 ! ! A16 A(8,7,10) 108.6033 -DE/DX = 0.0 ! ! A17 A(9,7,10) 110.0385 -DE/DX = 0.0 ! ! A18 A(7,10,11) 114.9263 -DE/DX = 0.0 ! ! A19 A(7,10,12) 123.4069 -DE/DX = 0.0 ! ! A20 A(11,10,12) 121.6603 -DE/DX = 0.0 ! ! A21 A(10,12,13) 121.6633 -DE/DX = 0.0 ! ! A22 A(10,12,14) 123.4048 -DE/DX = 0.0 ! ! A23 A(13,12,14) 114.9254 -DE/DX = 0.0 ! ! A24 A(1,14,12) 112.5147 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.6995 -DE/DX = 0.0 ! ! A26 A(1,14,16) 109.8284 -DE/DX = 0.0 ! ! A27 A(12,14,15) 110.0378 -DE/DX = 0.0 ! ! A28 A(12,14,16) 108.6021 -DE/DX = 0.0 ! ! A29 A(15,14,16) 105.941 -DE/DX = 0.0 ! ! A30 L(2,1,14,3,-1) 216.4334 -DE/DX = 0.0 ! ! A31 L(2,1,14,3,-2) 241.4179 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.2022 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -60.4585 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 61.7419 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -60.4597 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 56.284 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 178.4844 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 61.7378 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 178.4815 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) -59.3181 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 166.5144 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -70.6397 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 45.4137 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 44.2118 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 167.0577 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -76.8888 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -76.8823 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 167.0639 -DE/DX = 0.0 ! ! D18 D(1,4,7,10) 44.2192 -DE/DX = 0.0 ! ! D19 D(5,4,7,8) 162.0233 -DE/DX = 0.0 ! ! D20 D(5,4,7,9) 45.9694 -DE/DX = 0.0 ! ! D21 D(5,4,7,10) -76.8752 -DE/DX = 0.0 ! ! D22 D(6,4,7,8) 45.4212 -DE/DX = 0.0 ! ! D23 D(6,4,7,9) -70.6327 -DE/DX = 0.0 ! ! D24 D(6,4,7,10) 166.5227 -DE/DX = 0.0 ! ! D25 D(4,7,10,11) 164.9901 -DE/DX = 0.0 ! ! D26 D(4,7,10,12) -15.9306 -DE/DX = 0.0 ! ! D27 D(8,7,10,11) -73.2097 -DE/DX = 0.0 ! ! D28 D(8,7,10,12) 105.8697 -DE/DX = 0.0 ! ! D29 D(9,7,10,11) 42.3367 -DE/DX = 0.0 ! ! D30 D(9,7,10,12) -138.584 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) -179.5013 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) 1.474 -DE/DX = 0.0 ! ! D33 D(11,10,12,13) -0.4822 -DE/DX = 0.0 ! ! D34 D(11,10,12,14) -179.5069 -DE/DX = 0.0 ! ! D35 D(10,12,14,1) -15.921 -DE/DX = 0.0 ! ! D36 D(10,12,14,15) -138.5768 -DE/DX = 0.0 ! ! D37 D(10,12,14,16) 105.8785 -DE/DX = 0.0 ! ! D38 D(13,12,14,1) 164.9944 -DE/DX = 0.0 ! ! D39 D(13,12,14,15) 42.3386 -DE/DX = 0.0 ! ! D40 D(13,12,14,16) -73.2061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678547 -0.688155 -0.132812 2 1 0 1.156775 -0.424381 0.830131 3 1 0 1.228730 -1.562716 -0.523843 4 6 0 -0.793863 -1.049260 0.105315 5 1 0 -1.258883 -1.361545 -0.849577 6 1 0 -0.870157 -1.915809 0.786257 7 6 0 -1.564528 0.147618 0.685270 8 1 0 -1.327045 0.261586 1.764059 9 1 0 -2.653653 -0.048506 0.632517 10 6 0 -1.239208 1.434514 -0.015153 11 1 0 -1.932976 2.250544 0.178906 12 6 0 -0.172999 1.592988 -0.806079 13 1 0 0.040301 2.542228 -1.294186 14 6 0 0.802063 0.492938 -1.108789 15 1 0 1.837255 0.887135 -1.088912 16 1 0 0.629108 0.142356 -2.148207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107040 0.000000 3 H 1.104746 1.770376 0.000000 4 C 1.534631 2.172745 2.179532 0.000000 5 H 2.172750 3.087896 2.516901 1.107061 0.000000 6 H 2.179520 2.516891 2.499273 1.104722 1.770387 7 C 2.529656 2.784539 3.491345 1.537137 2.174109 8 H 2.919336 2.740827 3.885172 2.180374 3.077384 9 H 3.478281 3.834019 4.324685 2.176757 2.421995 10 C 2.863101 3.148132 3.915721 2.526257 2.917978 11 H 3.943751 4.138343 5.003118 3.491661 3.815673 12 C 2.526268 2.918092 3.464530 2.863142 3.148063 13 H 3.491635 3.815758 4.342390 3.943756 4.138236 14 C 1.537130 2.174099 2.179431 2.529704 2.784564 15 H 2.176757 2.421953 2.586769 3.478302 3.834047 16 H 2.180369 3.077356 2.430097 2.919444 2.740925 6 7 8 9 10 6 H 0.000000 7 C 2.179468 0.000000 8 H 2.430204 1.110483 0.000000 9 H 2.586758 1.107900 1.770998 0.000000 10 C 3.464552 1.500842 2.132855 2.149297 0.000000 11 H 4.342460 2.194186 2.614539 2.451686 1.088521 12 C 3.915766 2.499913 3.116097 3.304195 1.336966 13 H 5.003126 3.496838 4.052632 4.204934 2.121343 14 C 3.491358 2.989757 3.583278 3.907337 2.499878 15 H 4.324678 3.907267 4.306222 4.899694 3.304119 16 H 3.885218 3.583386 4.375680 4.306434 3.116118 11 12 13 14 15 11 H 0.000000 12 C 2.121343 0.000000 13 H 2.479698 1.088486 0.000000 14 C 3.496823 1.500829 2.194138 0.000000 15 H 4.204865 2.149266 2.451635 1.107885 0.000000 16 H 4.052676 2.132842 2.614465 1.110500 1.770995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700775 1.193898 -0.312046 2 1 0 0.616154 1.219406 -1.415552 3 1 0 1.249112 2.107769 -0.021132 4 6 0 -0.701208 1.193668 0.312081 5 1 0 -0.616576 1.219078 1.415610 6 1 0 -1.249802 2.107386 0.021264 7 6 0 -1.490485 -0.054497 -0.114436 8 1 0 -1.858160 0.069638 -1.154906 9 1 0 -2.394583 -0.158589 0.517398 10 6 0 -0.666808 -1.307140 -0.043944 11 1 0 -1.236514 -2.233743 -0.085414 12 6 0 0.667263 -1.306931 0.043991 13 1 0 1.237289 -2.233296 0.085461 14 6 0 1.490505 -0.054010 0.114359 15 1 0 2.394557 -0.157819 -0.517561 16 1 0 1.858266 0.070250 1.154802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112669 4.5413486 2.5447785 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07419 -0.94993 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245265 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867557 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877964 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245267 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867553 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877962 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.256191 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860938 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867463 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156643 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867974 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156650 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.867974 0.000000 0.000000 0.000000 14 C 0.000000 4.256198 0.000000 0.000000 15 H 0.000000 0.000000 0.867462 0.000000 16 H 0.000000 0.000000 0.000000 0.860938 Mulliken charges: 1 1 C -0.245265 2 H 0.132443 3 H 0.122036 4 C -0.245267 5 H 0.132447 6 H 0.122038 7 C -0.256191 8 H 0.139062 9 H 0.132537 10 C -0.156643 11 H 0.132026 12 C -0.156650 13 H 0.132026 14 C -0.256198 15 H 0.132538 16 H 0.139062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009214 4 C 0.009218 7 C 0.015408 10 C -0.024618 12 C -0.024624 14 C 0.015402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3718 Z= 0.0000 Tot= 0.3718 N-N= 1.464419169977D+02 E-N=-2.509587476987D+02 KE=-2.116774075458D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C6H10|ZL8215|27-Nov-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,0.6785468683,-0.6881546272,-0.1328116933|H,1.1567751 423,-0.4243812238,0.8301313379|H,1.2287302552,-1.562715579,-0.52384343 93|C,-0.7938626644,-1.0492595713,0.105314904|H,-1.2588831305,-1.361545 1384,-0.8495770443|H,-0.8701574797,-1.9158091819,0.7862569475|C,-1.564 5280109,0.1476183207,0.6852699961|H,-1.3270449431,0.261586066,1.764059 0343|H,-2.6536533754,-0.0485056987,0.6325166728|C,-1.2392079365,1.4345 138728,-0.0151533466|H,-1.932976423,2.2505435406,0.1789055485|C,-0.172 998981,1.592987843,-0.8060787653|H,0.0403010236,2.5422276,-1.29418611| C,0.8020628353,0.4929380841,-1.1087889858|H,1.8372551847,0.8871352357, -1.0889115217|H,0.629108145,0.1423559273,-2.1482068448||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0061851|RMSD=6.072e-009|RMSF=7.137e-006|Dip ole=0.0379451,-0.1393366,0.0232032|PG=C01 [X(C6H10)]||@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 4 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 17:37:23 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6785468683,-0.6881546272,-0.1328116933 H,0,1.1567751423,-0.4243812238,0.8301313379 H,0,1.2287302552,-1.562715579,-0.5238434393 C,0,-0.7938626644,-1.0492595713,0.105314904 H,0,-1.2588831305,-1.3615451384,-0.8495770443 H,0,-0.8701574797,-1.9158091819,0.7862569475 C,0,-1.5645280109,0.1476183207,0.6852699961 H,0,-1.3270449431,0.261586066,1.7640590343 H,0,-2.6536533754,-0.0485056987,0.6325166728 C,0,-1.2392079365,1.4345138728,-0.0151533466 H,0,-1.932976423,2.2505435406,0.1789055485 C,0,-0.172998981,1.592987843,-0.8060787653 H,0,0.0403010236,2.5422276,-1.29418611 C,0,0.8020628353,0.4929380841,-1.1087889858 H,0,1.8372551847,0.8871352357,-1.0889115217 H,0,0.629108145,0.1423559273,-2.1482068448 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.107 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1047 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5346 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5371 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1071 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1047 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.5371 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1105 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1079 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5008 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.337 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0885 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.5008 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1079 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1105 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.3419 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6071 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.2717 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 110.0914 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 110.8806 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 109.6062 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 110.2722 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 110.877 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 106.3431 calculate D2E/DX2 analytically ! ! A10 A(5,4,7) 109.5409 calculate D2E/DX2 analytically ! ! A11 A(6,4,7) 110.0953 calculate D2E/DX2 analytically ! ! A12 A(4,7,8) 109.8293 calculate D2E/DX2 analytically ! ! A13 A(4,7,9) 109.6982 calculate D2E/DX2 analytically ! ! A14 A(4,7,10) 112.5129 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 105.9415 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 108.6033 calculate D2E/DX2 analytically ! ! A17 A(9,7,10) 110.0385 calculate D2E/DX2 analytically ! ! A18 A(7,10,11) 114.9263 calculate D2E/DX2 analytically ! ! A19 A(7,10,12) 123.4069 calculate D2E/DX2 analytically ! ! A20 A(11,10,12) 121.6603 calculate D2E/DX2 analytically ! ! A21 A(10,12,13) 121.6633 calculate D2E/DX2 analytically ! ! A22 A(10,12,14) 123.4048 calculate D2E/DX2 analytically ! ! A23 A(13,12,14) 114.9254 calculate D2E/DX2 analytically ! ! A24 A(1,14,12) 112.5147 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 109.6995 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 109.8284 calculate D2E/DX2 analytically ! ! A27 A(12,14,15) 110.0378 calculate D2E/DX2 analytically ! ! A28 A(12,14,16) 108.6021 calculate D2E/DX2 analytically ! ! A29 A(15,14,16) 105.941 calculate D2E/DX2 analytically ! ! A30 L(2,1,14,3,-1) 216.4334 calculate D2E/DX2 analytically ! ! A31 L(2,1,14,3,-2) 241.4179 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.2022 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -60.4585 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 61.7419 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -60.4597 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 56.284 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 178.4844 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 61.7378 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) 178.4815 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,7) -59.3181 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 166.5144 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -70.6397 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 45.4137 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 44.2118 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 167.0577 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -76.8888 calculate D2E/DX2 analytically ! ! D16 D(1,4,7,8) -76.8823 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,9) 167.0639 calculate D2E/DX2 analytically ! ! D18 D(1,4,7,10) 44.2192 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,8) 162.0233 calculate D2E/DX2 analytically ! ! D20 D(5,4,7,9) 45.9694 calculate D2E/DX2 analytically ! ! D21 D(5,4,7,10) -76.8752 calculate D2E/DX2 analytically ! ! D22 D(6,4,7,8) 45.4212 calculate D2E/DX2 analytically ! ! D23 D(6,4,7,9) -70.6327 calculate D2E/DX2 analytically ! ! D24 D(6,4,7,10) 166.5227 calculate D2E/DX2 analytically ! ! D25 D(4,7,10,11) 164.9901 calculate D2E/DX2 analytically ! ! D26 D(4,7,10,12) -15.9306 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,11) -73.2097 calculate D2E/DX2 analytically ! ! D28 D(8,7,10,12) 105.8697 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,11) 42.3367 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,12) -138.584 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) -179.5013 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) 1.474 calculate D2E/DX2 analytically ! ! D33 D(11,10,12,13) -0.4822 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,14) -179.5069 calculate D2E/DX2 analytically ! ! D35 D(10,12,14,1) -15.921 calculate D2E/DX2 analytically ! ! D36 D(10,12,14,15) -138.5768 calculate D2E/DX2 analytically ! ! D37 D(10,12,14,16) 105.8785 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,1) 164.9944 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,15) 42.3386 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,16) -73.2061 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678547 -0.688155 -0.132812 2 1 0 1.156775 -0.424381 0.830131 3 1 0 1.228730 -1.562716 -0.523843 4 6 0 -0.793863 -1.049260 0.105315 5 1 0 -1.258883 -1.361545 -0.849577 6 1 0 -0.870157 -1.915809 0.786257 7 6 0 -1.564528 0.147618 0.685270 8 1 0 -1.327045 0.261586 1.764059 9 1 0 -2.653653 -0.048506 0.632517 10 6 0 -1.239208 1.434514 -0.015153 11 1 0 -1.932976 2.250544 0.178906 12 6 0 -0.172999 1.592988 -0.806079 13 1 0 0.040301 2.542228 -1.294186 14 6 0 0.802063 0.492938 -1.108789 15 1 0 1.837255 0.887135 -1.088912 16 1 0 0.629108 0.142356 -2.148207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107040 0.000000 3 H 1.104746 1.770376 0.000000 4 C 1.534631 2.172745 2.179532 0.000000 5 H 2.172750 3.087896 2.516901 1.107061 0.000000 6 H 2.179520 2.516891 2.499273 1.104722 1.770387 7 C 2.529656 2.784539 3.491345 1.537137 2.174109 8 H 2.919336 2.740827 3.885172 2.180374 3.077384 9 H 3.478281 3.834019 4.324685 2.176757 2.421995 10 C 2.863101 3.148132 3.915721 2.526257 2.917978 11 H 3.943751 4.138343 5.003118 3.491661 3.815673 12 C 2.526268 2.918092 3.464530 2.863142 3.148063 13 H 3.491635 3.815758 4.342390 3.943756 4.138236 14 C 1.537130 2.174099 2.179431 2.529704 2.784564 15 H 2.176757 2.421953 2.586769 3.478302 3.834047 16 H 2.180369 3.077356 2.430097 2.919444 2.740925 6 7 8 9 10 6 H 0.000000 7 C 2.179468 0.000000 8 H 2.430204 1.110483 0.000000 9 H 2.586758 1.107900 1.770998 0.000000 10 C 3.464552 1.500842 2.132855 2.149297 0.000000 11 H 4.342460 2.194186 2.614539 2.451686 1.088521 12 C 3.915766 2.499913 3.116097 3.304195 1.336966 13 H 5.003126 3.496838 4.052632 4.204934 2.121343 14 C 3.491358 2.989757 3.583278 3.907337 2.499878 15 H 4.324678 3.907267 4.306222 4.899694 3.304119 16 H 3.885218 3.583386 4.375680 4.306434 3.116118 11 12 13 14 15 11 H 0.000000 12 C 2.121343 0.000000 13 H 2.479698 1.088486 0.000000 14 C 3.496823 1.500829 2.194138 0.000000 15 H 4.204865 2.149266 2.451635 1.107885 0.000000 16 H 4.052676 2.132842 2.614465 1.110500 1.770995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700775 1.193898 -0.312046 2 1 0 0.616154 1.219406 -1.415552 3 1 0 1.249112 2.107769 -0.021132 4 6 0 -0.701208 1.193668 0.312081 5 1 0 -0.616576 1.219078 1.415610 6 1 0 -1.249802 2.107386 0.021264 7 6 0 -1.490485 -0.054497 -0.114436 8 1 0 -1.858160 0.069638 -1.154906 9 1 0 -2.394583 -0.158589 0.517398 10 6 0 -0.666808 -1.307140 -0.043944 11 1 0 -1.236514 -2.233743 -0.085414 12 6 0 0.667263 -1.306931 0.043991 13 1 0 1.237289 -2.233296 0.085461 14 6 0 1.490505 -0.054010 0.114359 15 1 0 2.394557 -0.157819 -0.517561 16 1 0 1.858266 0.070250 1.154802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112669 4.5413486 2.5447785 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4419169977 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\(right)product_minimise_PM6.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=895192. 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) = -0.618508235655E-02 A.U. after 2 cycles NFock= 1 Conv=0.64D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07419 -0.94993 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245265 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867557 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877964 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245267 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867553 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877962 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.256191 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860938 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867463 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156643 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867974 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156650 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.867974 0.000000 0.000000 0.000000 14 C 0.000000 4.256198 0.000000 0.000000 15 H 0.000000 0.000000 0.867462 0.000000 16 H 0.000000 0.000000 0.000000 0.860938 Mulliken charges: 1 1 C -0.245265 2 H 0.132443 3 H 0.122036 4 C -0.245267 5 H 0.132447 6 H 0.122038 7 C -0.256191 8 H 0.139062 9 H 0.132537 10 C -0.156643 11 H 0.132026 12 C -0.156650 13 H 0.132026 14 C -0.256198 15 H 0.132538 16 H 0.139062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009214 4 C 0.009218 7 C 0.015408 10 C -0.024618 12 C -0.024624 14 C 0.015402 APT charges: 1 1 C -0.217285 2 H 0.117542 3 H 0.113931 4 C -0.217293 5 H 0.117543 6 H 0.113937 7 C -0.292133 8 H 0.132876 9 H 0.134521 10 C -0.129111 11 H 0.139656 12 C -0.129124 13 H 0.139661 14 C -0.292149 15 H 0.134525 16 H 0.132875 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014189 4 C 0.014188 7 C -0.024736 10 C 0.010544 12 C 0.010537 14 C -0.024749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3718 Z= 0.0000 Tot= 0.3718 N-N= 1.464419169977D+02 E-N=-2.509587476992D+02 KE=-2.116774075428D+01 Exact polarizability: 59.568 0.003 39.688 2.193 0.000 28.853 Approx polarizability: 42.263 0.003 26.398 1.782 0.000 20.191 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 --- -2.9686 -2.2832 -1.4842 0.0115 0.0314 0.1644 Low frequencies --- 119.3596 243.6097 343.3460 Diagonal vibrational polarizability: 3.6265048 1.9678565 6.5521891 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 -- 119.3596 243.6097 343.3460 Red. masses -- 1.7421 1.7374 1.8424 Frc consts -- 0.0146 0.0607 0.1280 IR Inten -- 0.8569 0.2428 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.06 0.06 0.05 0.13 -0.01 0.01 -0.02 2 1 -0.02 0.21 0.06 0.25 0.32 0.12 -0.01 -0.03 -0.02 3 1 -0.01 0.00 0.19 0.04 -0.03 0.44 0.01 0.01 -0.05 4 6 -0.01 -0.04 0.06 -0.06 0.05 -0.13 0.01 0.01 0.02 5 1 -0.02 -0.21 0.06 -0.25 0.32 -0.12 0.01 -0.03 0.02 6 1 -0.01 0.00 0.19 -0.04 -0.03 -0.44 -0.01 0.01 0.05 7 6 0.02 0.01 -0.14 -0.01 -0.04 0.05 0.05 0.01 -0.04 8 1 0.30 0.02 -0.24 -0.12 -0.15 0.08 0.35 -0.07 -0.16 9 1 -0.15 0.05 -0.38 0.05 -0.01 0.16 -0.13 0.12 -0.29 10 6 -0.02 0.00 0.09 0.00 -0.02 0.06 -0.01 -0.02 0.18 11 1 -0.03 0.00 0.26 0.00 -0.03 0.13 -0.05 -0.01 0.43 12 6 -0.02 0.00 0.09 0.00 -0.02 -0.06 0.01 -0.02 -0.18 13 1 -0.03 0.00 0.26 0.00 -0.03 -0.13 0.05 -0.01 -0.43 14 6 0.02 -0.01 -0.14 0.01 -0.04 -0.05 -0.05 0.01 0.04 15 1 -0.15 -0.05 -0.38 -0.05 -0.01 -0.16 0.13 0.12 0.29 16 1 0.30 -0.02 -0.24 0.12 -0.15 -0.08 -0.35 -0.07 0.16 4 5 6 A A A Frequencies -- 469.4762 480.1025 672.2155 Red. masses -- 2.7740 4.2417 1.7010 Frc consts -- 0.3602 0.5760 0.4529 IR Inten -- 7.2732 0.2505 43.4832 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.16 -0.06 -0.04 0.17 -0.05 -0.03 0.01 -0.03 2 1 0.31 0.38 -0.05 -0.07 0.29 -0.04 0.10 0.28 -0.01 3 1 0.05 0.13 0.22 0.13 0.04 0.01 0.00 -0.09 0.27 4 6 0.14 -0.16 -0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 5 1 0.31 -0.38 -0.05 0.07 0.29 0.04 0.10 -0.28 -0.01 6 1 0.05 -0.13 0.22 -0.13 0.04 -0.01 0.00 0.09 0.27 7 6 -0.05 -0.09 0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 8 1 -0.20 -0.09 0.08 0.32 0.07 0.03 -0.34 0.01 0.08 9 1 0.04 0.04 0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 10 6 -0.11 -0.10 0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 11 1 -0.03 -0.14 0.05 -0.12 -0.09 -0.24 0.01 0.14 0.31 12 6 -0.11 0.10 0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 13 1 -0.03 0.14 0.05 0.12 -0.09 0.24 0.01 -0.14 0.31 14 6 -0.05 0.09 0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 15 1 0.04 -0.04 0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 16 1 -0.20 0.09 0.08 -0.32 0.07 -0.03 -0.34 -0.01 0.08 7 8 9 A A A Frequencies -- 763.9878 806.1947 918.5267 Red. masses -- 1.3111 1.3467 2.3139 Frc consts -- 0.4509 0.5157 1.1502 IR Inten -- 31.3019 6.5395 18.5077 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 0.01 -0.04 -0.06 0.09 0.13 0.04 2 1 -0.15 -0.16 0.04 0.05 0.29 -0.03 -0.17 -0.21 0.02 3 1 0.03 0.04 -0.17 -0.01 -0.11 0.25 0.10 0.24 -0.44 4 6 0.01 0.01 0.05 -0.01 -0.04 0.05 0.09 -0.13 0.04 5 1 -0.15 0.16 0.04 -0.05 0.29 0.03 -0.17 0.21 0.02 6 1 0.03 -0.04 -0.17 0.01 -0.11 -0.25 0.10 -0.24 -0.44 7 6 0.03 -0.02 -0.03 -0.04 -0.01 0.09 -0.12 -0.02 0.01 8 1 -0.13 0.11 0.05 0.33 0.10 -0.06 0.01 0.07 -0.03 9 1 0.13 -0.08 0.11 -0.25 -0.03 -0.27 -0.23 -0.03 -0.17 10 6 -0.03 -0.05 -0.07 0.00 0.03 -0.02 0.05 0.12 -0.01 11 1 -0.05 -0.07 0.57 0.05 0.01 -0.24 0.02 0.12 0.04 12 6 -0.03 0.05 -0.07 0.00 0.03 0.02 0.05 -0.12 -0.01 13 1 -0.05 0.07 0.57 -0.05 0.01 0.24 0.02 -0.12 0.04 14 6 0.03 0.02 -0.03 0.04 -0.01 -0.09 -0.12 0.02 0.01 15 1 0.13 0.08 0.11 0.25 -0.03 0.27 -0.23 0.03 -0.17 16 1 -0.13 -0.11 0.05 -0.33 0.10 0.06 0.01 -0.07 -0.03 10 11 12 A A A Frequencies -- 929.2009 942.4712 960.7327 Red. masses -- 1.6646 1.5033 1.9418 Frc consts -- 0.8468 0.7868 1.0560 IR Inten -- 5.9394 4.4352 0.6185 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.10 0.03 0.02 0.01 0.05 -0.07 -0.10 0.05 2 1 -0.05 -0.20 0.02 -0.34 0.02 0.06 0.02 -0.07 0.02 3 1 0.11 0.14 -0.29 0.13 -0.01 -0.14 -0.15 -0.05 0.12 4 6 -0.07 0.10 -0.03 0.02 -0.01 0.05 0.07 -0.10 -0.05 5 1 0.05 -0.20 -0.02 -0.34 -0.02 0.06 -0.02 -0.07 -0.02 6 1 -0.11 0.14 0.29 0.13 0.01 -0.14 0.15 -0.05 -0.12 7 6 -0.08 -0.03 0.03 0.03 0.00 -0.11 0.09 0.04 -0.01 8 1 0.05 -0.20 -0.04 -0.32 -0.10 0.03 -0.02 -0.12 0.01 9 1 -0.15 0.03 -0.09 0.22 0.03 0.22 0.15 0.23 0.14 10 6 -0.01 -0.05 0.06 -0.02 -0.01 0.08 0.00 0.05 0.11 11 1 0.05 -0.06 -0.48 0.00 0.00 -0.34 -0.01 0.09 -0.54 12 6 0.01 -0.05 -0.06 -0.02 0.01 0.08 0.00 0.05 -0.11 13 1 -0.05 -0.06 0.48 0.00 0.00 -0.34 0.01 0.09 0.54 14 6 0.08 -0.03 -0.03 0.03 0.00 -0.11 -0.09 0.04 0.01 15 1 0.15 0.03 0.09 0.22 -0.03 0.22 -0.15 0.23 -0.14 16 1 -0.05 -0.20 0.04 -0.32 0.10 0.03 0.02 -0.12 -0.01 13 14 15 A A A Frequencies -- 995.0766 1027.9287 1071.7085 Red. masses -- 1.9160 2.1215 2.0042 Frc consts -- 1.1178 1.3207 1.3563 IR Inten -- 15.7959 9.1581 0.9079 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.02 0.06 0.01 -0.03 -0.02 -0.02 0.12 2 1 -0.04 0.05 0.02 -0.03 -0.02 -0.01 -0.08 -0.28 0.08 3 1 0.41 -0.30 0.05 0.36 -0.17 -0.09 -0.01 0.04 -0.13 4 6 0.05 0.10 0.02 -0.06 0.02 0.03 0.02 -0.02 -0.12 5 1 -0.04 -0.05 0.02 0.03 -0.02 0.01 0.08 -0.28 -0.08 6 1 0.41 0.30 0.05 -0.35 -0.17 0.09 0.01 0.04 0.13 7 6 -0.14 -0.02 -0.02 0.10 -0.10 -0.01 0.05 -0.01 0.11 8 1 -0.04 -0.03 -0.03 0.05 -0.17 -0.01 0.29 -0.33 -0.06 9 1 -0.15 -0.01 -0.09 0.13 -0.42 0.02 -0.09 0.30 -0.07 10 6 0.05 -0.08 0.00 0.04 0.15 0.03 0.02 0.05 -0.11 11 1 0.32 -0.23 0.03 0.24 0.01 -0.03 0.01 0.04 0.21 12 6 0.05 0.08 0.00 -0.04 0.15 -0.03 -0.02 0.05 0.11 13 1 0.32 0.23 0.03 -0.24 0.01 0.03 -0.01 0.04 -0.21 14 6 -0.14 0.02 -0.02 -0.10 -0.10 0.01 -0.05 -0.01 -0.11 15 1 -0.15 0.01 -0.09 -0.13 -0.42 -0.02 0.09 0.30 0.07 16 1 -0.04 0.03 -0.03 -0.05 -0.17 0.01 -0.29 -0.33 0.06 16 17 18 A A A Frequencies -- 1108.9334 1122.2822 1156.1810 Red. masses -- 1.1195 1.2309 1.1446 Frc consts -- 0.8111 0.9134 0.9015 IR Inten -- 4.2308 1.7854 0.9648 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.07 0.02 -0.02 0.00 0.01 0.03 2 1 0.26 -0.18 -0.02 -0.27 0.24 0.01 0.17 -0.19 0.01 3 1 -0.13 0.07 0.01 0.32 -0.22 0.03 -0.28 0.16 0.02 4 6 0.01 0.01 0.00 0.07 0.02 0.02 0.00 -0.01 0.03 5 1 0.26 0.18 -0.02 0.27 0.24 -0.01 0.17 0.19 0.01 6 1 -0.13 -0.07 0.01 -0.32 -0.22 -0.03 -0.28 -0.16 0.02 7 6 -0.02 0.01 -0.04 -0.04 -0.03 -0.05 -0.03 0.05 -0.03 8 1 -0.08 0.46 0.05 -0.09 -0.17 -0.04 -0.10 -0.05 -0.01 9 1 0.03 -0.35 -0.02 -0.02 0.37 0.04 -0.01 0.48 0.07 10 6 0.00 -0.02 0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.01 11 1 0.09 -0.06 -0.11 0.14 -0.10 0.01 0.23 -0.14 0.02 12 6 0.00 0.02 0.05 0.01 0.00 0.01 0.03 0.03 -0.01 13 1 0.09 0.06 -0.11 -0.14 -0.10 -0.01 0.23 0.14 0.02 14 6 -0.02 -0.01 -0.04 0.04 -0.03 0.05 -0.03 -0.05 -0.03 15 1 0.03 0.35 -0.02 0.02 0.37 -0.04 -0.01 -0.48 0.07 16 1 -0.08 -0.46 0.05 0.09 -0.17 0.04 -0.10 0.05 -0.01 19 20 21 A A A Frequencies -- 1168.7849 1184.4902 1193.3372 Red. masses -- 1.2397 1.4377 1.3884 Frc consts -- 0.9978 1.1885 1.1649 IR Inten -- 0.1102 1.4559 0.1896 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.05 -0.08 0.01 0.11 0.03 -0.06 0.06 2 1 -0.15 -0.04 0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 3 1 0.42 -0.23 -0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 4 6 -0.05 -0.04 -0.05 0.08 0.01 -0.11 0.03 0.06 0.06 5 1 0.15 -0.04 -0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 6 1 -0.42 -0.23 0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 7 6 0.01 0.05 0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 8 1 -0.02 0.26 0.04 0.07 0.49 0.04 -0.04 -0.46 -0.08 9 1 -0.03 -0.01 -0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 10 6 -0.01 -0.02 0.01 0.00 0.00 0.02 -0.02 0.04 -0.01 11 1 -0.34 0.20 -0.03 0.32 -0.20 0.00 -0.17 0.11 -0.01 12 6 0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 13 1 0.34 0.20 0.03 -0.32 -0.20 0.00 -0.17 -0.11 -0.01 14 6 -0.01 0.05 -0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 15 1 0.03 -0.01 0.04 0.01 -0.16 0.04 0.03 0.17 0.01 16 1 0.02 0.26 -0.04 -0.07 0.49 -0.04 -0.04 0.46 -0.08 22 23 24 A A A Frequencies -- 1226.0258 1268.1898 1269.7525 Red. masses -- 1.0650 1.0977 1.1221 Frc consts -- 0.9432 1.0402 1.0659 IR Inten -- 0.9952 58.6922 0.0087 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 2 1 0.43 -0.20 -0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 3 1 0.18 -0.10 -0.02 0.01 -0.03 0.08 0.07 -0.03 -0.07 4 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.43 -0.20 0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 6 1 -0.18 -0.10 0.02 0.01 0.03 0.08 -0.07 -0.03 0.07 7 6 0.02 0.00 0.01 0.06 -0.01 0.02 -0.07 0.00 -0.02 8 1 -0.03 0.23 0.06 -0.46 -0.03 0.18 0.45 0.04 -0.18 9 1 -0.01 0.31 0.03 -0.26 0.04 -0.41 0.25 -0.04 0.41 10 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.23 -0.15 0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 12 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.23 -0.15 -0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 14 6 -0.02 0.00 -0.01 0.06 0.01 0.02 0.07 0.00 0.02 15 1 0.01 0.31 -0.03 -0.26 -0.04 -0.41 -0.25 -0.04 -0.41 16 1 0.03 0.23 -0.06 -0.46 0.03 0.18 -0.45 0.04 0.18 25 26 27 A A A Frequencies -- 1283.5533 1289.0089 1293.2732 Red. masses -- 2.0737 1.1006 1.2387 Frc consts -- 2.0129 1.0775 1.2207 IR Inten -- 0.0391 19.3845 8.7799 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.08 0.00 0.03 0.04 -0.04 0.00 0.08 -0.03 2 1 -0.33 0.24 0.05 -0.27 -0.41 -0.01 -0.17 -0.48 -0.02 3 1 -0.09 0.10 -0.11 -0.04 -0.10 0.48 0.11 -0.15 0.41 4 6 -0.17 -0.08 0.00 -0.03 0.04 0.04 0.00 -0.08 -0.03 5 1 0.33 0.24 -0.05 0.27 -0.41 0.01 -0.17 0.48 -0.02 6 1 0.09 0.10 0.11 0.04 -0.10 -0.48 0.11 0.15 0.41 7 6 0.03 0.10 0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 8 1 0.07 -0.04 -0.04 0.07 0.02 -0.02 0.06 -0.10 -0.04 9 1 0.10 0.09 0.12 0.04 0.02 0.07 0.03 -0.10 0.04 10 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 11 1 0.38 -0.26 0.03 0.02 -0.02 0.00 -0.01 0.00 0.00 12 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 13 1 -0.38 -0.26 -0.03 -0.02 -0.02 0.00 -0.01 0.00 0.00 14 6 -0.03 0.10 0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 15 1 -0.10 0.09 -0.12 -0.04 0.02 -0.07 0.03 0.10 0.04 16 1 -0.07 -0.04 0.04 -0.07 0.02 0.02 0.06 0.10 -0.04 28 29 30 A A A Frequencies -- 1308.2073 1323.8419 1344.8599 Red. masses -- 1.8265 1.2997 1.7431 Frc consts -- 1.8417 1.3420 1.8575 IR Inten -- 11.6206 4.0035 25.1765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 0.03 -0.05 0.03 0.01 -0.08 -0.01 0.01 2 1 0.37 0.07 0.00 0.21 -0.11 -0.01 0.16 -0.12 -0.02 3 1 0.28 -0.04 -0.34 0.27 -0.15 -0.04 0.24 -0.19 0.06 4 6 -0.08 -0.08 0.03 -0.05 -0.03 0.01 0.08 -0.01 -0.01 5 1 0.37 -0.07 0.00 0.21 0.11 -0.01 -0.16 -0.12 0.02 6 1 0.28 0.04 -0.34 0.27 0.15 -0.04 -0.24 -0.19 -0.06 7 6 0.02 0.14 0.01 -0.01 -0.07 -0.02 -0.02 0.15 0.02 8 1 -0.05 -0.26 -0.02 0.00 0.24 0.03 -0.02 -0.31 -0.03 9 1 0.01 -0.21 -0.05 0.00 0.32 0.06 -0.03 -0.39 -0.09 10 6 0.01 -0.06 0.00 0.05 -0.04 0.01 0.00 -0.05 0.00 11 1 0.05 -0.06 0.01 -0.35 0.22 -0.03 0.21 -0.17 0.02 12 6 0.01 0.06 0.00 0.05 0.04 0.01 0.00 -0.05 0.00 13 1 0.05 0.06 0.01 -0.35 -0.22 -0.03 -0.21 -0.17 -0.02 14 6 0.02 -0.14 0.01 -0.01 0.07 -0.02 0.02 0.15 -0.02 15 1 0.01 0.21 -0.05 0.01 -0.32 0.06 0.03 -0.39 0.09 16 1 -0.05 0.26 -0.02 0.00 -0.24 0.03 0.02 -0.31 0.03 31 32 33 A A A Frequencies -- 1354.3619 1801.0961 2663.6703 Red. masses -- 2.0046 9.2582 1.0776 Frc consts -- 2.1664 17.6949 4.5048 IR Inten -- 1.0870 0.6449 1.2984 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 2 1 -0.18 0.11 0.01 0.01 0.00 0.00 0.02 -0.02 0.36 3 1 -0.31 0.18 0.00 0.03 -0.02 0.01 0.14 0.23 0.06 4 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 5 1 -0.18 -0.11 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.36 6 1 -0.31 -0.18 0.00 -0.03 -0.02 -0.01 -0.14 0.23 -0.06 7 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 -0.04 8 1 -0.03 -0.07 -0.01 -0.04 0.11 0.07 0.15 -0.05 0.38 9 1 -0.05 -0.13 -0.05 -0.02 0.19 -0.06 -0.29 -0.03 0.18 10 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 11 1 -0.45 0.24 -0.03 0.10 0.23 0.00 0.01 0.01 0.00 12 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 13 1 -0.44 -0.24 -0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 14 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 0.04 15 1 -0.05 0.13 -0.05 0.02 0.19 0.06 0.29 -0.03 -0.18 16 1 -0.03 0.07 -0.01 0.04 0.11 -0.07 -0.15 -0.05 -0.38 34 35 36 A A A Frequencies -- 2665.5845 2678.0178 2686.5628 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5224 4.5900 4.6341 IR Inten -- 26.5610 10.3699 77.6903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.01 0.02 0.04 -0.02 -0.03 -0.04 2 1 0.01 -0.01 0.23 -0.02 0.03 -0.39 0.02 -0.03 0.39 3 1 0.10 0.17 0.04 -0.18 -0.30 -0.08 0.25 0.42 0.11 4 6 -0.01 0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.03 -0.04 5 1 0.01 0.01 0.23 0.02 0.03 0.39 0.02 0.03 0.39 6 1 0.10 -0.17 0.04 0.18 -0.30 0.08 0.25 -0.42 0.11 7 6 -0.01 -0.01 0.05 0.01 0.01 -0.04 0.01 0.01 -0.02 8 1 -0.18 0.06 -0.44 0.12 -0.04 0.29 0.08 -0.02 0.17 9 1 0.35 0.03 -0.22 -0.28 -0.03 0.17 -0.21 -0.02 0.13 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 14 6 -0.01 0.01 0.05 -0.01 0.01 0.04 0.01 -0.01 -0.02 15 1 0.35 -0.03 -0.22 0.28 -0.03 -0.17 -0.20 0.02 0.13 16 1 -0.18 -0.06 -0.44 -0.12 -0.04 -0.29 0.08 0.02 0.17 37 38 39 A A A Frequencies -- 2738.6108 2740.0501 2743.7246 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6285 4.6404 4.6335 IR Inten -- 57.6910 2.5112 25.3227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 -0.02 2 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 0.46 3 1 0.05 0.09 0.03 0.02 0.04 0.01 -0.27 -0.44 -0.15 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.02 5 1 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.04 0.00 -0.46 6 1 0.05 -0.09 0.03 -0.02 0.04 -0.01 0.27 -0.44 0.15 7 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 8 1 0.15 -0.06 0.44 -0.15 0.06 -0.44 -0.01 0.00 -0.04 9 1 0.41 0.05 -0.30 -0.41 -0.05 0.30 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.04 -0.06 0.00 0.06 0.09 0.00 -0.01 -0.02 0.00 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.04 0.06 0.00 -0.06 0.09 0.00 0.01 -0.02 0.00 14 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 15 1 0.41 -0.05 -0.30 0.41 -0.05 -0.30 0.00 0.00 0.00 16 1 0.15 0.06 0.44 0.15 0.06 0.45 0.01 0.00 0.04 40 41 42 A A A Frequencies -- 2745.8060 2747.7336 2759.5707 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7373 4.6931 4.8326 IR Inten -- 83.5158 25.4424 48.9177 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.02 -0.03 0.00 0.00 0.00 2 1 0.01 0.00 0.16 0.04 -0.01 0.51 0.00 0.00 0.02 3 1 -0.07 -0.11 -0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 4 6 0.01 -0.01 -0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 5 1 0.01 0.00 0.16 0.04 0.01 0.51 0.00 0.00 -0.02 6 1 -0.07 0.11 -0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 7 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 9 1 -0.04 0.00 0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 10 6 0.03 0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 11 1 -0.36 -0.57 -0.03 0.11 0.17 0.01 0.37 0.59 0.03 12 6 0.03 -0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 13 1 -0.36 0.57 -0.03 0.11 -0.17 0.01 -0.37 0.59 -0.03 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 15 1 -0.04 0.00 0.03 0.05 0.00 -0.04 -0.08 0.01 0.05 16 1 0.00 0.00 0.00 0.04 0.01 0.10 -0.02 -0.01 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.06919 397.40204 709.19384 X 1.00000 0.00013 0.00247 Y -0.00013 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71127 4.54135 2.54478 Zero-point vibrational energy 356543.7 (Joules/Mol) 85.21598 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.73 350.50 494.00 675.47 690.76 (Kelvin) 967.17 1099.21 1159.93 1321.55 1336.91 1356.00 1382.28 1431.69 1478.96 1541.95 1595.51 1614.71 1663.48 1681.62 1704.22 1716.94 1763.98 1824.64 1826.89 1846.74 1854.59 1860.73 1882.22 1904.71 1934.95 1948.62 2591.37 3832.42 3835.18 3853.07 3865.36 3940.25 3942.32 3947.60 3950.60 3953.37 3970.40 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106834 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100649 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.940 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.943 9.629 Vibration 1 0.609 1.933 3.111 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724522D-49 -49.139948 -113.148913 Total V=0 0.210730D+14 13.323727 30.679015 Vib (Bot) 0.210752D-61 -61.676228 -142.014764 Vib (Bot) 1 0.171237D+01 0.233598 0.537878 Vib (Bot) 2 0.803565D+00 -0.094979 -0.218697 Vib (Bot) 3 0.539663D+00 -0.267877 -0.616811 Vib (Bot) 4 0.359440D+00 -0.444373 -1.023207 Vib (Bot) 5 0.348325D+00 -0.458015 -1.054618 Vib (V=0) 0.612981D+01 0.787447 1.813163 Vib (V=0) 1 0.228388D+01 0.358672 0.825874 Vib (V=0) 2 0.144642D+01 0.160295 0.369094 Vib (V=0) 3 0.123569D+01 0.091909 0.211627 Vib (V=0) 4 0.111579D+01 0.047582 0.109563 Vib (V=0) 5 0.110937D+01 0.045076 0.103791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117620D+06 5.070483 11.675218 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002849 -0.000019594 -0.000000568 2 1 0.000002903 0.000001350 0.000002070 3 1 0.000001125 0.000002319 0.000003263 4 6 0.000013221 0.000002731 -0.000011428 5 1 0.000000163 0.000000071 0.000007079 6 1 -0.000004792 -0.000004335 0.000003312 7 6 -0.000017558 0.000007930 -0.000001973 8 1 -0.000001078 -0.000004212 0.000001410 9 1 0.000010746 0.000002956 0.000001862 10 6 -0.000002447 0.000010307 -0.000002093 11 1 0.000002744 -0.000006652 -0.000000466 12 6 -0.000007812 -0.000004409 0.000016013 13 1 -0.000001027 0.000008717 -0.000005675 14 6 0.000004783 0.000007769 -0.000017587 15 1 -0.000002939 -0.000002960 -0.000000600 16 1 0.000004816 -0.000001988 0.000005383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019594 RMS 0.000007137 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012916 RMS 0.000003533 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00128 0.00341 0.00702 0.01656 0.01712 Eigenvalues --- 0.02785 0.03032 0.03083 0.03380 0.03631 Eigenvalues --- 0.03936 0.04234 0.04903 0.05193 0.06641 Eigenvalues --- 0.07206 0.07635 0.08107 0.08460 0.09376 Eigenvalues --- 0.10609 0.10843 0.10873 0.14162 0.15121 Eigenvalues --- 0.15849 0.24473 0.24804 0.25354 0.25426 Eigenvalues --- 0.25475 0.25522 0.25961 0.27111 0.27347 Eigenvalues --- 0.27976 0.32167 0.36348 0.36588 0.38212 Eigenvalues --- 0.43749 0.71661 Angle between quadratic step and forces= 65.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09200 0.00000 0.00000 0.00002 0.00002 2.09202 R2 2.08767 0.00000 0.00000 -0.00002 -0.00002 2.08765 R3 2.90003 0.00000 0.00000 -0.00003 -0.00003 2.90000 R4 2.90475 0.00001 0.00000 0.00005 0.00005 2.90481 R5 2.09204 -0.00001 0.00000 -0.00002 -0.00002 2.09202 R6 2.08762 0.00001 0.00000 0.00003 0.00003 2.08765 R7 2.90477 0.00001 0.00000 0.00004 0.00004 2.90481 R8 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 R9 2.09363 -0.00001 0.00000 -0.00004 -0.00004 2.09358 R10 2.83618 0.00000 0.00000 0.00000 0.00000 2.83618 R11 2.05701 -0.00001 0.00000 -0.00003 -0.00003 2.05698 R12 2.52650 0.00000 0.00000 -0.00001 -0.00001 2.52649 R13 2.05694 0.00001 0.00000 0.00004 0.00004 2.05698 R14 2.83616 0.00001 0.00000 0.00002 0.00002 2.83618 R15 2.09360 0.00000 0.00000 -0.00002 -0.00002 2.09358 R16 2.09854 -0.00001 0.00000 -0.00003 -0.00003 2.09851 A1 1.85602 0.00000 0.00000 -0.00002 -0.00002 1.85599 A2 1.91300 0.00000 0.00000 0.00001 0.00001 1.91302 A3 1.92460 0.00000 0.00000 0.00004 0.00004 1.92465 A4 1.92146 0.00000 0.00000 0.00002 0.00002 1.92148 A5 1.93523 0.00000 0.00000 -0.00002 -0.00002 1.93521 A6 1.91299 0.00000 0.00000 0.00003 0.00003 1.91302 A7 1.92461 0.00000 0.00000 0.00003 0.00003 1.92465 A8 1.93517 0.00000 0.00000 0.00004 0.00004 1.93521 A9 1.85604 0.00000 0.00000 -0.00004 -0.00004 1.85599 A10 1.91185 0.00000 0.00000 -0.00002 -0.00002 1.91183 A11 1.92153 0.00000 0.00000 -0.00005 -0.00005 1.92148 A12 1.91688 0.00000 0.00000 -0.00004 -0.00004 1.91684 A13 1.91459 0.00000 0.00000 0.00001 0.00001 1.91460 A14 1.96372 0.00000 0.00000 0.00001 0.00001 1.96373 A15 1.84903 0.00000 0.00000 -0.00002 -0.00002 1.84901 A16 1.89548 0.00000 0.00000 0.00005 0.00005 1.89553 A17 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A18 2.00584 0.00000 0.00000 -0.00002 -0.00002 2.00583 A19 2.15386 0.00000 0.00000 -0.00001 -0.00001 2.15385 A20 2.12337 0.00000 0.00000 0.00003 0.00003 2.12340 A21 2.12342 0.00000 0.00000 -0.00002 -0.00002 2.12340 A22 2.15382 0.00000 0.00000 0.00003 0.00003 2.15385 A23 2.00583 0.00000 0.00000 0.00000 0.00000 2.00583 A24 1.96375 0.00000 0.00000 -0.00002 -0.00002 1.96373 A25 1.91462 0.00000 0.00000 -0.00002 -0.00002 1.91460 A26 1.91687 0.00000 0.00000 -0.00003 -0.00003 1.91684 A27 1.92052 0.00000 0.00000 0.00001 0.00001 1.92053 A28 1.89546 0.00000 0.00000 0.00007 0.00007 1.89553 A29 1.84902 0.00000 0.00000 -0.00001 -0.00001 1.84901 A30 3.77747 0.00000 0.00000 0.00000 0.00000 3.77747 A31 4.21354 0.00000 0.00000 0.00004 0.00004 4.21358 D1 -3.09276 0.00000 0.00000 0.00001 0.00001 -3.09275 D2 -1.05520 0.00000 0.00000 0.00000 0.00000 -1.05520 D3 1.07760 0.00000 0.00000 -0.00001 -0.00001 1.07759 D4 -1.05522 0.00000 0.00000 0.00002 0.00002 -1.05520 D5 0.98234 0.00000 0.00000 0.00000 0.00000 0.98235 D6 3.11514 0.00000 0.00000 -0.00001 -0.00001 3.11513 D7 1.07753 0.00000 0.00000 0.00006 0.00006 1.07759 D8 3.11509 0.00000 0.00000 0.00004 0.00004 3.11513 D9 -1.03530 0.00000 0.00000 0.00003 0.00003 -1.03526 D10 2.90622 0.00000 0.00000 0.00009 0.00009 2.90631 D11 -1.23290 0.00000 0.00000 0.00008 0.00008 -1.23282 D12 0.79262 0.00000 0.00000 0.00004 0.00004 0.79266 D13 0.77164 0.00000 0.00000 0.00004 0.00004 0.77168 D14 2.91571 0.00000 0.00000 0.00002 0.00002 2.91573 D15 -1.34196 0.00000 0.00000 -0.00002 -0.00002 -1.34198 D16 -1.34185 0.00000 0.00000 -0.00013 -0.00013 -1.34198 D17 2.91581 0.00000 0.00000 -0.00008 -0.00008 2.91573 D18 0.77177 0.00000 0.00000 -0.00009 -0.00009 0.77168 D19 2.82784 0.00000 0.00000 -0.00018 -0.00018 2.82766 D20 0.80232 0.00000 0.00000 -0.00014 -0.00014 0.80218 D21 -1.34173 0.00000 0.00000 -0.00014 -0.00014 -1.34187 D22 0.79275 0.00000 0.00000 -0.00009 -0.00009 0.79266 D23 -1.23277 0.00000 0.00000 -0.00005 -0.00005 -1.23282 D24 2.90637 0.00000 0.00000 -0.00005 -0.00005 2.90631 D25 2.87962 0.00000 0.00000 0.00008 0.00008 2.87970 D26 -0.27804 0.00000 0.00000 0.00011 0.00011 -0.27793 D27 -1.27775 0.00000 0.00000 0.00007 0.00007 -1.27768 D28 1.84777 0.00000 0.00000 0.00010 0.00010 1.84788 D29 0.73891 0.00000 0.00000 0.00007 0.00007 0.73898 D30 -2.41875 0.00000 0.00000 0.00010 0.00010 -2.41865 D31 -3.13289 0.00000 0.00000 -0.00008 -0.00008 -3.13297 D32 0.02573 0.00000 0.00000 -0.00002 -0.00002 0.02570 D33 -0.00842 0.00000 0.00000 -0.00005 -0.00005 -0.00846 D34 -3.13299 0.00000 0.00000 0.00001 0.00001 -3.13297 D35 -0.27787 0.00000 0.00000 -0.00005 -0.00005 -0.27793 D36 -2.41862 0.00000 0.00000 -0.00003 -0.00003 -2.41865 D37 1.84793 0.00000 0.00000 -0.00005 -0.00005 1.84788 D38 2.87970 0.00000 0.00000 0.00000 0.00000 2.87970 D39 0.73895 0.00000 0.00000 0.00003 0.00003 0.73898 D40 -1.27769 0.00000 0.00000 0.00000 0.00000 -1.27768 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000217 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-3.376707D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.107 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1047 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1071 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1047 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5371 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1105 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1079 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5008 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(10,12) 1.337 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5008 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1079 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1105 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3419 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6071 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.2717 -DE/DX = 0.0 ! ! A4 A(3,1,14) 110.0914 -DE/DX = 0.0 ! ! A5 A(4,1,14) 110.8806 -DE/DX = 0.0 ! ! A6 A(1,4,5) 109.6062 -DE/DX = 0.0 ! ! A7 A(1,4,6) 110.2722 -DE/DX = 0.0 ! ! A8 A(1,4,7) 110.877 -DE/DX = 0.0 ! ! A9 A(5,4,6) 106.3431 -DE/DX = 0.0 ! ! A10 A(5,4,7) 109.5409 -DE/DX = 0.0 ! ! A11 A(6,4,7) 110.0953 -DE/DX = 0.0 ! ! A12 A(4,7,8) 109.8293 -DE/DX = 0.0 ! ! A13 A(4,7,9) 109.6982 -DE/DX = 0.0 ! ! A14 A(4,7,10) 112.5129 -DE/DX = 0.0 ! ! A15 A(8,7,9) 105.9415 -DE/DX = 0.0 ! ! A16 A(8,7,10) 108.6033 -DE/DX = 0.0 ! ! A17 A(9,7,10) 110.0385 -DE/DX = 0.0 ! ! A18 A(7,10,11) 114.9263 -DE/DX = 0.0 ! ! A19 A(7,10,12) 123.4069 -DE/DX = 0.0 ! ! A20 A(11,10,12) 121.6603 -DE/DX = 0.0 ! ! A21 A(10,12,13) 121.6633 -DE/DX = 0.0 ! ! A22 A(10,12,14) 123.4048 -DE/DX = 0.0 ! ! A23 A(13,12,14) 114.9254 -DE/DX = 0.0 ! ! A24 A(1,14,12) 112.5147 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.6995 -DE/DX = 0.0 ! ! A26 A(1,14,16) 109.8284 -DE/DX = 0.0 ! ! A27 A(12,14,15) 110.0378 -DE/DX = 0.0 ! ! A28 A(12,14,16) 108.6021 -DE/DX = 0.0 ! ! A29 A(15,14,16) 105.941 -DE/DX = 0.0 ! ! A30 L(2,1,14,3,-1) 216.4334 -DE/DX = 0.0 ! ! A31 L(2,1,14,3,-2) 241.4179 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.2022 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -60.4585 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 61.7419 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -60.4597 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 56.284 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 178.4844 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 61.7378 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 178.4815 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) -59.3181 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 166.5144 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -70.6397 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 45.4137 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 44.2118 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 167.0577 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -76.8888 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -76.8823 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 167.0639 -DE/DX = 0.0 ! ! D18 D(1,4,7,10) 44.2192 -DE/DX = 0.0 ! ! D19 D(5,4,7,8) 162.0233 -DE/DX = 0.0 ! ! D20 D(5,4,7,9) 45.9694 -DE/DX = 0.0 ! ! D21 D(5,4,7,10) -76.8752 -DE/DX = 0.0 ! ! D22 D(6,4,7,8) 45.4212 -DE/DX = 0.0 ! ! D23 D(6,4,7,9) -70.6327 -DE/DX = 0.0 ! ! D24 D(6,4,7,10) 166.5227 -DE/DX = 0.0 ! ! D25 D(4,7,10,11) 164.9901 -DE/DX = 0.0 ! ! D26 D(4,7,10,12) -15.9306 -DE/DX = 0.0 ! ! D27 D(8,7,10,11) -73.2097 -DE/DX = 0.0 ! ! D28 D(8,7,10,12) 105.8697 -DE/DX = 0.0 ! ! D29 D(9,7,10,11) 42.3367 -DE/DX = 0.0 ! ! D30 D(9,7,10,12) -138.584 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) -179.5013 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) 1.474 -DE/DX = 0.0 ! ! D33 D(11,10,12,13) -0.4822 -DE/DX = 0.0 ! ! D34 D(11,10,12,14) -179.5069 -DE/DX = 0.0 ! ! D35 D(10,12,14,1) -15.921 -DE/DX = 0.0 ! ! D36 D(10,12,14,15) -138.5768 -DE/DX = 0.0 ! ! D37 D(10,12,14,16) 105.8785 -DE/DX = 0.0 ! ! D38 D(13,12,14,1) 164.9944 -DE/DX = 0.0 ! ! D39 D(13,12,14,15) 42.3386 -DE/DX = 0.0 ! ! D40 D(13,12,14,16) -73.2061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RPM6|ZDO|C6H10|ZL8215|27-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.6785468683,-0.6881546272,-0.1328116933|H,1.15 67751423,-0.4243812238,0.8301313379|H,1.2287302552,-1.562715579,-0.523 8434393|C,-0.7938626644,-1.0492595713,0.105314904|H,-1.2588831305,-1.3 615451384,-0.8495770443|H,-0.8701574797,-1.9158091819,0.7862569475|C,- 1.5645280109,0.1476183207,0.6852699961|H,-1.3270449431,0.261586066,1.7 640590343|H,-2.6536533754,-0.0485056987,0.6325166728|C,-1.2392079365,1 .4345138728,-0.0151533466|H,-1.932976423,2.2505435406,0.1789055485|C,- 0.172998981,1.592987843,-0.8060787653|H,0.0403010236,2.5422276,-1.2941 8611|C,0.8020628353,0.4929380841,-1.1087889858|H,1.8372551847,0.887135 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